CID 43709

61629-60-5

Structural Information

Molecular Formula
C19H20ClNO4
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C19H20ClNO4/c1-25-17-8-7-15(20)12-16(17)19(24)21-11-10-14-4-2-13(3-5-14)6-9-18(22)23/h2-5,7-8,12H,6,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKey
AIEFQKOARQRACO-UHFFFAOYSA-N
Compound name
3-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

361.1081 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11538 184.0
[M+Na]+ 384.09732 196.6
[M+NH4]+ 379.14192 190.1
[M+K]+ 400.07126 189.6
[M-H]- 360.10082 187.0
[M+Na-2H]- 382.08277 190.2
[M]+ 361.10755 186.8
[M]- 361.10865 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