CID 380935

Nsc666721

Structural Information

Molecular Formula
C17H16ClN5O4S2
SMILES
CC1=CC=C(C=C1)NC2=NC(=NN2)NS(=O)(=O)C3=C(C=C(C(=C3)OC(=O)C)Cl)S
InChI
InChI=1S/C17H16ClN5O4S2/c1-9-3-5-11(6-4-9)19-16-20-17(22-21-16)23-29(25,26)15-8-13(27-10(2)24)12(18)7-14(15)28/h3-8,28H,1-2H3,(H3,19,20,21,22,23)
InChIKey
QDGCHIVLMLBEDK-UHFFFAOYSA-N
Compound name
[2-chloro-5-[[5-(4-methylanilino)-1H-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.03323 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.04051 199.8
[M+Na]+ 476.02245 209.1
[M-H]- 452.02595 205.7
[M+NH4]+ 471.06705 207.0
[M+K]+ 491.99639 201.2
[M+H-H2O]+ 436.03049 192.5
[M+HCOO]- 498.03143 205.8
[M+CH3COO]- 512.04708 226.7
[M+Na-2H]- 474.00790 200.4
[M]+ 453.03268 205.7
[M]- 453.03378 205.7
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.