CID 3008069

Chembl353453

Structural Information

Molecular Formula
C20H14F3NO3S
SMILES
CN(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H14F3NO3S/c1-24(18(25)13-7-9-14(10-8-13)20(21,22)23)15-11-16(28-17(15)19(26)27)12-5-3-2-4-6-12/h2-11H,1H3,(H,26,27)
InChIKey
CMAGIUFBBODTED-UHFFFAOYSA-N
Compound name
3-[methyl-[4-(trifluoromethyl)benzoyl]amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

405.06464 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07192 190.6
[M+Na]+ 428.05386 197.8
[M-H]- 404.05736 197.1
[M+NH4]+ 423.09846 202.9
[M+K]+ 444.02780 192.9
[M+H-H2O]+ 388.06190 180.4
[M+HCOO]- 450.06284 204.3
[M+CH3COO]- 464.07849 221.8
[M+Na-2H]- 426.03931 187.7
[M]+ 405.06409 190.3
[M]- 405.06519 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

literature stripe

Patent stripe

patents stripe