CID 15942657

3-{[(3-fluoro-3'-methoxybiphenyl-4-yl)amino]carbonyl}thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C19H14FNO4S
SMILES
COC1=CC=CC(=C1)C2=CC(=C(C=C2)NC(=O)C3=C(SC=C3)C(=O)O)F
InChI
InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKey
GIUMGVUBDBDTDX-UHFFFAOYSA-N
Compound name
3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

61
Patents

371.06274 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07002 184.0
[M+Na]+ 394.05196 191.5
[M-H]- 370.05546 192.0
[M+NH4]+ 389.09656 197.2
[M+K]+ 410.02590 186.4
[M+H-H2O]+ 354.06000 175.4
[M+HCOO]- 416.06094 201.3
[M+CH3COO]- 430.07659 214.1
[M+Na-2H]- 392.03741 181.7
[M]+ 371.06219 186.5
[M]- 371.06329 186.5
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