CID 10342449

2-({[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid

Structural Information

Molecular Formula
C20H14F5NO4
SMILES
C1CC(=C(C1)C(=O)O)C(=O)NC2=C(C=C(C=C2F)C3=CC(=CC=C3)OC(F)(F)F)F
InChI
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)
InChIKey
VTGXLCZUWFYELR-UHFFFAOYSA-N
Compound name
2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

63
Patents

427.0843 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09158 192.5
[M+Na]+ 450.07352 200.0
[M-H]- 426.07702 195.1
[M+NH4]+ 445.11812 202.8
[M+K]+ 466.04746 194.6
[M+H-H2O]+ 410.08156 180.5
[M+HCOO]- 472.08250 207.1
[M+CH3COO]- 486.09815 225.7
[M+Na-2H]- 448.05897 188.8
[M]+ 427.08375 186.8
[M]- 427.08485 186.8
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