PubChemLite - N-(3-dimethylsulfamoyl-phenyl)-3-(5-methyl-1h-[1,2,4]triazol-3-yl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide (C25H25N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC(=CC=C4)S(=O)(=O)N(C)C

InChI

InChI=1S/C25H25N5O4S/c1-17-26-25(28-27-17)23(31)15-24(32)30(16-18-11-12-19-7-4-5-8-20(19)13-18)21-9-6-10-22(14-21)35(33,34)29(2)3/h4-14H,15-16H2,1-3H3,(H,26,27,28)

InChIKey

OIZIPHZMJTUROP-UHFFFAOYSA-N

Compound name

N-[3-(dimethylsulfamoyl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	492.17000	215.7
[M+Na]+	514.15194	221.4
[M-H]-	490.15544	224.4
[M+NH4]+	509.19654	221.1
[M+K]+	530.12588	217.1
[M+H-H2O]+	474.15998	205.3
[M+HCOO]-	536.16092	229.9
[M+CH3COO]-	550.17657	243.7
[M+Na-2H]-	512.13739	217.5
[M]+	491.16217	222.0
[M]-	491.16327	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17000

215.7

[M+Na]+

514.15194

221.4

[M-H]-

490.15544

224.4

[M+NH4]+

509.19654

221.1

[M+K]+

530.12588

217.1

[M+H-H2O]+

474.15998

205.3

[M+HCOO]-

536.16092

229.9

[M+CH3COO]-

550.17657

243.7

[M+Na-2H]-

512.13739

217.5

[M]+

491.16217

222.0

[M]-

491.16327

222.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-(3-dimethylsulfamoyl-phenyl)-3-(5-methyl-1h-[1,2,4]triazol-3-yl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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