CID 3043797

Brn 0461001

Structural Information

Molecular Formula
C17H12F3N3O3S2
SMILES
C1=CC(=CC(=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)C3=CC=CS3)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O3S2/c18-17(19,20)11-3-1-4-12(9-11)22-13-6-7-21-10-15(13)28(25,26)23-16(24)14-5-2-8-27-14/h1-10H,(H,21,22)(H,23,24)
InChIKey
ZMNQREUYLGOHFE-UHFFFAOYSA-N
Compound name
N-[4-[3-(trifluoromethyl)anilino]pyridin-3-yl]sulfonylthiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.02722 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.03450 191.4
[M+Na]+ 450.01644 199.3
[M-H]- 426.01994 195.9
[M+NH4]+ 445.06104 201.3
[M+K]+ 465.99038 192.1
[M+H-H2O]+ 410.02448 181.0
[M+HCOO]- 472.02542 201.2
[M+CH3COO]- 486.04107 221.6
[M+Na-2H]- 448.00189 193.8
[M]+ 427.02667 190.3
[M]- 427.02777 190.3
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.