CID 165947643

3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methylbenzoic acid

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CC1=CC(=CC(=C1)C(=O)O)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C14H19NO4/c1-9-5-10(7-11(6-9)12(16)17)8-15-13(18)19-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,18)(H,16,17)

InChIKey

QSTIUPHQAQBPAH-UHFFFAOYSA-N

Compound name

3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.1314 Da
Monoisotopic Mass: 2.3
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	160.7
[M+Na]+	288.120618	167.0
[M-H]-	264.124124	163.2
[M+NH4]+	283.165223	176.7
[M+K]+	304.094558	165.6
[M+H-H2O]+	248.128660	154.8
[M+HCOO]-	310.129601	180.9
[M+CH3COO]-	324.145251	197.8
[M+Na-2H]-	286.106066	163.2
[M]+	265.13085142	163.0
[M]-	265.13194858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.