CID 1479997

58933-52-1

Structural Information

Molecular Formula
C16H15NO4
SMILES
C1=CC=C(C=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H15NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,20)(H,18,19)
InChIKey
QWHYEFZPTSTTSR-UHFFFAOYSA-N
Compound name
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

109
Patents

285.1001 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.107376 164.4
[M+Na]+ 308.089318 169.5
[M-H]- 284.092824 169.5
[M+NH4]+ 303.133923 178.4
[M+K]+ 324.063258 166.5
[M+H-H2O]+ 268.097360 156.3
[M+HCOO]- 330.098301 186.8
[M+CH3COO]- 344.113951 198.7
[M+Na-2H]- 306.074766 168.2
[M]+ 285.09955142 164.8
[M]- 285.10064858 164.8
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