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

11
Patents

361.1081 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.115376 183.2
[M+Na]+ 384.097318 189.5
[M-H]- 360.100824 188.3
[M+NH4]+ 379.141923 195.6
[M+K]+ 400.071258 184.2
[M+H-H2O]+ 344.105360 175.8
[M+HCOO]- 406.106301 200.1
[M+CH3COO]- 420.121951 214.4
[M+Na-2H]- 382.082766 183.6
[M]+ 361.10755142 188.0
[M]- 361.10864858 188.0
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