CID 15458

Tert-butyl acrylate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(C)(C)OC(=O)C=C

InChI

InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3

InChIKey

ISXSCDLOGDJUNJ-UHFFFAOYSA-N

Compound name

tert-butyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 90
References: 76992
Patents: 128.08372 Da
Monoisotopic Mass: 1.7
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]+	129.090996	125.9
[M+Na]+	151.072938	133.8
[M-H]-	127.076444	126.7
[M+NH4]+	146.117543	148.5
[M+K]+	167.046878	134.0
[M+H-H2O]+	111.080980	122.3
[M+HCOO]-	173.081921	147.9
[M+CH3COO]-	187.097571	172.0
[M+Na-2H]-	149.058386	132.2
[M]+	128.08317142	127.9
[M]-	128.08426858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe