CID 1264940

585554-02-5

Structural Information

Molecular Formula
C18H18N6O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=CC=C3
InChI
InChI=1S/C18H18N6O2S/c1-12(25)20-14-7-9-15(10-8-14)21-16(26)11-27-18-23-22-17(24(18)19)13-5-3-2-4-6-13/h2-10H,11,19H2,1H3,(H,20,25)(H,21,26)
InChIKey
ZDYTXTBDRRVJAH-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1212 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12848 187.1
[M+Na]+ 405.11042 193.5
[M-H]- 381.11392 193.4
[M+NH4]+ 400.15502 195.7
[M+K]+ 421.08436 187.5
[M+H-H2O]+ 365.11846 176.8
[M+HCOO]- 427.11940 204.7
[M+CH3COO]- 441.13505 222.6
[M+Na-2H]- 403.09587 187.9
[M]+ 382.12065 187.9
[M]- 382.12175 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.