CID 205079

Itf 206

Structural Information

Molecular Formula

C₁₈H₁₉NO₄

SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C18H19NO4/c1-2-3-12-23-18(22)13-8-10-14(11-9-13)19-16-7-5-4-6-15(16)17(20)21/h4-11,19H,2-3,12H2,1H3,(H,20,21)

InChIKey

MYVYRCJIALKKDS-UHFFFAOYSA-N

Compound name

2-(4-butoxycarbonylanilino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.1314 Da
Monoisotopic Mass: 5.5
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]+	314.138676	173.1
[M+Na]+	336.120618	178.1
[M-H]-	312.124124	178.2
[M+NH4]+	331.165223	186.2
[M+K]+	352.094558	174.8
[M+H-H2O]+	296.128660	164.8
[M+HCOO]-	358.129601	194.8
[M+CH3COO]-	372.145251	206.6
[M+Na-2H]-	334.106066	175.2
[M]+	313.13085142	174.7
[M]-	313.13194858	174.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.