CID 22710582

180863-55-2

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C(=O)OC

InChI

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

InChIKey

YBEKNOSAAIRRRW-UHFFFAOYSA-N

Compound name

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
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	161.2
[M+Na]+	288.120618	167.0
[M-H]-	264.124124	164.8
[M+NH4]+	283.165223	177.7
[M+K]+	304.094558	166.4
[M+H-H2O]+	248.128660	154.8
[M+HCOO]-	310.129601	182.9
[M+CH3COO]-	324.145251	198.3
[M+Na-2H]-	286.106066	164.8
[M]+	265.13085142	164.9
[M]-	265.13194858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe