CID 19428190

121632-81-3

Structural Information

Molecular Formula

C₁₇H₁₇NO₄

SMILES

C1=CC=C(C=C1)COC(=O)NCCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C17H17NO4/c19-16(20)15-8-6-13(7-9-15)10-11-18-17(21)22-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,21)(H,19,20)

InChIKey

BMIPQGLSIWHHQW-UHFFFAOYSA-N

Compound name

4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 299.11575 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.123026	169.0
[M+Na]+	322.104968	173.6
[M-H]-	298.108474	173.8
[M+NH4]+	317.149573	182.4
[M+K]+	338.078908	170.4
[M+H-H2O]+	282.113010	160.6
[M+HCOO]-	344.113951	191.1
[M+CH3COO]-	358.129601	201.7
[M+Na-2H]-	320.090416	172.2
[M]+	299.11520142	169.7
[M]-	299.11629858	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe