CID 1051711

577990-13-7

Structural Information

Molecular Formula
C16H15ClN6OS
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CSC2=NN=C(N2N)C3=CN=CC=C3
InChI
InChI=1S/C16H15ClN6OS/c1-10-7-12(17)4-5-13(10)20-14(24)9-25-16-22-21-15(23(16)18)11-3-2-6-19-8-11/h2-8H,9,18H2,1H3,(H,20,24)
InChIKey
LGNSEVSNCABSJA-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.07166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07894 184.1
[M+Na]+ 397.06088 194.1
[M-H]- 373.06438 189.4
[M+NH4]+ 392.10548 193.5
[M+K]+ 413.03482 186.2
[M+H-H2O]+ 357.06892 174.3
[M+HCOO]- 419.06986 195.9
[M+CH3COO]- 433.08551 193.6
[M+Na-2H]- 395.04633 184.2
[M]+ 374.07111 187.7
[M]- 374.07221 187.7
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.