CID 16640905

132690-91-6

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CC(C)(C)OC(=O)NCCC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-8-10-4-6-11(7-5-10)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)

InChIKey

IIHASBWHDACFGZ-UHFFFAOYSA-N

Compound name

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 336
Patents: 265.1314 Da
Monoisotopic Mass: 2.4
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]+	266.138676	161.5
[M+Na]+	288.120618	166.8
[M-H]-	264.124124	163.6
[M+NH4]+	283.165223	177.1
[M+K]+	304.094558	165.3
[M+H-H2O]+	248.128660	155.3
[M+HCOO]-	310.129601	181.7
[M+CH3COO]-	324.145251	196.5
[M+Na-2H]-	286.106066	164.6
[M]+	265.13085142	163.3
[M]-	265.13194858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe