CID 92188

Sec-butyl acrylate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC(C)OC(=O)C=C

InChI

InChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h5-6H,2,4H2,1,3H3

InChIKey

RNOOHTVUSNIPCJ-UHFFFAOYSA-N

Compound name

butan-2-yl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16067
Patents: 128.08372 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]+	129.090996	126.7
[M+Na]+	151.072938	133.8
[M-H]-	127.076444	127.2
[M+NH4]+	146.117543	149.0
[M+K]+	167.046878	134.1
[M+H-H2O]+	111.080980	122.5
[M+HCOO]-	173.081921	149.2
[M+CH3COO]-	187.097571	173.3
[M+Na-2H]-	149.058386	131.0
[M]+	128.08317142	128.6
[M]-	128.08426858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe