PubChemLite - Schembl7486035 (C25H33N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)S(=O)(=O)N)C(C)C

InChI

InChI=1S/C25H33N5O3S2/c1-14(2)18-11-20(15(3)4)22(21(12-18)16(5)6)23(31)28-25-30-29-24(34-25)27-13-17-7-9-19(10-8-17)35(26,32)33/h7-12,14-16H,13H2,1-6H3,(H,27,29)(H2,26,32,33)(H,28,30,31)

InChIKey

UASTXSCNPRSYQR-UHFFFAOYSA-N

Compound name

2,4,6-tri(propan-2-yl)-N-[5-[(4-sulfamoylphenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide

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]+	516.20973	221.6
[M+Na]+	538.19167	225.3
[M-H]-	514.19517	227.8
[M+NH4]+	533.23627	226.4
[M+K]+	554.16561	219.1
[M+H-H2O]+	498.19971	212.7
[M+HCOO]-	560.20065	229.0
[M+CH3COO]-	574.21630	250.6
[M+Na-2H]-	536.17712	217.3
[M]+	515.20190	225.0
[M]-	515.20300	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.20973

221.6

[M+Na]+

538.19167

225.3

[M-H]-

514.19517

227.8

[M+NH4]+

533.23627

226.4

[M+K]+

554.16561

219.1

[M+H-H2O]+

498.19971

212.7

[M+HCOO]-

560.20065

229.0

[M+CH3COO]-

574.21630

250.6

[M+Na-2H]-

536.17712

217.3

[M]+

515.20190

225.0

[M]-

515.20300

225.0

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

Schembl7486035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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