CID 720618

3-{[(2,3-dimethylphenoxy)acetyl]amino}benzoic acid

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC1=C(C(=CC=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)O)C
InChI
InChI=1S/C17H17NO4/c1-11-5-3-8-15(12(11)2)22-10-16(19)18-14-7-4-6-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
RLCFGOCMYFPZRL-UHFFFAOYSA-N
Compound name
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.123026 168.3
[M+Na]+ 322.104968 174.7
[M-H]- 298.108474 173.9
[M+NH4]+ 317.149573 182.3
[M+K]+ 338.078908 171.6
[M+H-H2O]+ 282.113010 160.4
[M+HCOO]- 344.113951 190.3
[M+CH3COO]- 358.129601 204.9
[M+Na-2H]- 320.090416 170.2
[M]+ 299.11520142 170.0
[M]- 299.11629858 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.