CID 515014

4-chloro-2-mercapto-5-methyl-n-[6-methyl-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzenesulfonamide

Structural Information

Molecular Formula
C15H12ClF3N4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=C3N2C=C(C=C3C(F)(F)F)C
InChI
InChI=1S/C15H12ClF3N4O2S2/c1-7-3-9(15(17,18)19)13-20-21-14(23(13)6-7)22-27(24,25)12-4-8(2)10(16)5-11(12)26/h3-6,26H,1-2H3,(H,21,22)
InChIKey
NLWTZFPNPLFGNZ-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.00424 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.01152 193.2
[M+Na]+ 458.99346 207.5
[M-H]- 434.99696 195.0
[M+NH4]+ 454.03806 204.1
[M+K]+ 474.96740 198.8
[M+H-H2O]+ 419.00150 184.6
[M+HCOO]- 481.00244 195.8
[M+CH3COO]- 495.01809 224.3
[M+Na-2H]- 456.97891 194.3
[M]+ 436.00369 199.1
[M]- 436.00479 199.1
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.