PubChemLite - 539811-13-7 (C25H23N7OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CN4C5=CC=CC=C5N=N4

InChI

InChI=1S/C25H23N7OS/c1-17-9-8-10-18(2)24(17)26-23(33)16-34-25-29-28-22(32(25)19-11-4-3-5-12-19)15-31-21-14-7-6-13-20(21)27-30-31/h3-14H,15-16H2,1-2H3,(H,26,33)

InChIKey

SIDWRDKQEMRPIS-UHFFFAOYSA-N

Compound name

2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

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]+	470.17578	211.1
[M+Na]+	492.15772	221.9
[M-H]-	468.16122	219.4
[M+NH4]+	487.20232	216.3
[M+K]+	508.13166	212.9
[M+H-H2O]+	452.16576	199.9
[M+HCOO]-	514.16670	225.0
[M+CH3COO]-	528.18235	219.2
[M+Na-2H]-	490.14317	209.8
[M]+	469.16795	217.3
[M]-	469.16905	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17578

211.1

[M+Na]+

492.15772

221.9

[M-H]-

468.16122

219.4

[M+NH4]+

487.20232

216.3

[M+K]+

508.13166

212.9

[M+H-H2O]+

452.16576

199.9

[M+HCOO]-

514.16670

225.0

[M+CH3COO]-

528.18235

219.2

[M+Na-2H]-

490.14317

209.8

[M]+

469.16795

217.3

[M]-

469.16905

217.3

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

539811-13-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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