CID 3072240

Benzo(b)thiophene-2-carboxamide, n-(2-((methylsulfonyl)amino)-5-(trifluoromethyl)-3-pyridinyl)-

Structural Information

Molecular Formula
C16H12F3N3O3S2
SMILES
CS(=O)(=O)NC1=C(C=C(C=N1)C(F)(F)F)NC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C16H12F3N3O3S2/c1-27(24,25)22-14-11(7-10(8-20-14)16(17,18)19)21-15(23)13-6-9-4-2-3-5-12(9)26-13/h2-8H,1H3,(H,20,22)(H,21,23)
InChIKey
UBEDCGPGVLOYDO-UHFFFAOYSA-N
Compound name
N-[2-(methanesulfonamido)-5-(trifluoromethyl)pyridin-3-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.02722 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.03450 188.3
[M+Na]+ 438.01644 198.1
[M-H]- 414.01994 191.1
[M+NH4]+ 433.06104 200.3
[M+K]+ 453.99038 191.2
[M+H-H2O]+ 398.02448 179.0
[M+HCOO]- 460.02542 198.0
[M+CH3COO]- 474.04107 221.3
[M+Na-2H]- 436.00189 192.2
[M]+ 415.02667 190.1
[M]- 415.02777 190.1
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.