CID 2736712

Benzyl tert-butyl malonate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CC(C)(C)OC(=O)CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

InChIKey

XKXXXODAXXAFNP-UHFFFAOYSA-N

Compound name

1-O-benzyl 3-O-tert-butyl propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 231
Patents: 250.12051 Da
Monoisotopic Mass: 2.6
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]+	251.127786	157.4
[M+Na]+	273.109728	163.2
[M-H]-	249.113234	160.7
[M+NH4]+	268.154333	174.5
[M+K]+	289.083668	162.5
[M+H-H2O]+	233.117770	151.2
[M+HCOO]-	295.118711	178.1
[M+CH3COO]-	309.134361	192.7
[M+Na-2H]-	271.095176	161.4
[M]+	250.11996142	161.6
[M]-	250.12105858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe