CID 384309

Nsc673993

Structural Information

Molecular Formula
C14H9Cl2F3N4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=C3N2C=C(C=C3Cl)C(F)(F)F
InChI
InChI=1S/C14H9Cl2F3N4O2S2/c1-6-2-11(10(26)4-8(6)15)27(24,25)22-13-21-20-12-9(16)3-7(5-23(12)13)14(17,18)19/h2-5,26H,1H3,(H,21,22)
InChIKey
AFTIRELMMNXEKC-UHFFFAOYSA-N
Compound name
4-chloro-N-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.94962 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.95690 193.0
[M+Na]+ 478.93884 207.5
[M-H]- 454.94234 194.5
[M+NH4]+ 473.98344 203.6
[M+K]+ 494.91278 198.8
[M+H-H2O]+ 438.94688 185.0
[M+HCOO]- 500.94782 191.1
[M+CH3COO]- 514.96347 225.2
[M+Na-2H]- 476.92429 194.0
[M]+ 455.94907 199.5
[M]- 455.95017 199.5
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.