CID 3814267

540498-71-3

Structural Information

Molecular Formula
C10H10ClN5OS
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NN=CN2N
InChI
InChI=1S/C10H10ClN5OS/c11-7-2-1-3-8(4-7)14-9(17)5-18-10-15-13-6-16(10)12/h1-4,6H,5,12H2,(H,14,17)
InChIKey
YRIVWTXTHJPCBC-UHFFFAOYSA-N
Compound name
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.02945 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.03673 159.0
[M+Na]+ 306.01867 168.5
[M-H]- 282.02217 162.2
[M+NH4]+ 301.06327 173.3
[M+K]+ 321.99261 162.7
[M+H-H2O]+ 266.02671 150.8
[M+HCOO]- 328.02765 172.7
[M+CH3COO]- 342.04330 170.2
[M+Na-2H]- 304.00412 160.7
[M]+ 283.02890 161.5
[M]- 283.03000 161.5
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.