CID 378475

Nsc661075

Structural Information

Molecular Formula
C11H12ClN5O4S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)O)S(=O)(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C11H12ClN5O4S2/c1-5-2-8(7(3-6(5)12)22-4-9(18)19)23(20,21)17-11-14-10(13)15-16-11/h2-3H,4H2,1H3,(H,18,19)(H4,13,14,15,16,17)
InChIKey
HWPZNZMOTSZHOE-UHFFFAOYSA-N
Compound name
2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfamoyl]-5-chloro-4-methylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.00192 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.00920 178.5
[M+Na]+ 399.99114 187.5
[M-H]- 375.99464 179.4
[M+NH4]+ 395.03574 187.8
[M+K]+ 415.96508 179.8
[M+H-H2O]+ 359.99918 172.5
[M+HCOO]- 422.00012 182.7
[M+CH3COO]- 436.01577 210.1
[M+Na-2H]- 397.97659 178.2
[M]+ 377.00137 181.3
[M]- 377.00247 181.3
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.