CID 378477

Nsc661077

Structural Information

Molecular Formula
C12H14ClN5O4S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)OC)S(=O)(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C12H14ClN5O4S2/c1-6-3-9(8(4-7(6)13)23-5-10(19)22-2)24(20,21)18-12-15-11(14)16-17-12/h3-4H,5H2,1-2H3,(H4,14,15,16,17,18)
InChIKey
DZJSPJKWJUJAHC-UHFFFAOYSA-N
Compound name
methyl 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfamoyl]-5-chloro-4-methylphenyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.01758 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.02486 183.5
[M+Na]+ 414.00680 192.6
[M-H]- 390.01030 185.6
[M+NH4]+ 409.05140 193.1
[M+K]+ 429.98074 185.5
[M+H-H2O]+ 374.01484 177.0
[M+HCOO]- 436.01578 188.8
[M+CH3COO]- 450.03143 214.4
[M+Na-2H]- 411.99225 183.0
[M]+ 391.01703 188.3
[M]- 391.01813 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.