CID 890858

692281-53-1

Structural Information

Molecular Formula
C17H17NO4
SMILES
COC1=CC=C(C=C1)CCC(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21)
InChIKey
YAGIVYNOUNSJPB-UHFFFAOYSA-N
Compound name
2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

299.11575 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.6
[M+Na]+ 322.10497 174.0
[M-H]- 298.10847 173.8
[M+NH4]+ 317.14957 182.2
[M+K]+ 338.07891 170.9
[M+H-H2O]+ 282.11301 160.4
[M+HCOO]- 344.11395 190.6
[M+CH3COO]- 358.12960 203.6
[M+Na-2H]- 320.09042 171.1
[M]+ 299.11520 169.8
[M]- 299.11630 169.8
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