CID 6480680

Chembl193630

Structural Information

Molecular Formula
C20H14FNO3S
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(S2)C3=CC=CC=C3F)/C(=O)O
InChI
InChI=1S/C20H14FNO3S/c21-16-9-5-4-8-15(16)18-11-10-14(26-18)12-17(20(24)25)22-19(23)13-6-2-1-3-7-13/h1-12H,(H,22,23)(H,24,25)/b17-12-
InChIKey
RXCJGOHYKJHOOG-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

367.06784 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.07512 185.3
[M+Na]+ 390.05706 191.1
[M-H]- 366.06056 192.6
[M+NH4]+ 385.10166 198.2
[M+K]+ 406.03100 185.0
[M+H-H2O]+ 350.06510 176.7
[M+HCOO]- 412.06604 201.4
[M+CH3COO]- 426.08169 211.9
[M+Na-2H]- 388.04251 182.6
[M]+ 367.06729 184.7
[M]- 367.06839 184.7
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