CID 22450243

155567-87-6

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

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

InChI

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

InChIKey

HUOJYSVQAFOIHI-UHFFFAOYSA-N

Compound name

3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 265.1314 Da
Monoisotopic Mass: 2.1
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	160.4
[M+Na]+	288.120618	165.9
[M-H]-	264.124124	164.0
[M+NH4]+	283.165223	176.7
[M+K]+	304.094558	165.9
[M+H-H2O]+	248.128660	154.1
[M+HCOO]-	310.129601	181.1
[M+CH3COO]-	324.145251	199.9
[M+Na-2H]-	286.106066	162.9
[M]+	265.13085142	163.5
[M]-	265.13194858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe