CID 83409

Butyl 2-chloroacrylate

Structural Information

Molecular Formula

C₇H₁₁ClO₂

SMILES

CCCCOC(=O)C(=C)Cl

InChI

InChI=1S/C7H11ClO2/c1-3-4-5-10-7(9)6(2)8/h2-5H2,1H3

InChIKey

JJFAJTXZGDAWTR-UHFFFAOYSA-N

Compound name

butyl 2-chloroprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 375
Patents: 162.04475 Da
Monoisotopic Mass: 3.3
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]+	163.052026	132.0
[M+Na]+	185.033968	139.9
[M-H]-	161.037474	132.3
[M+NH4]+	180.078573	153.7
[M+K]+	201.007908	137.8
[M+H-H2O]+	145.042010	128.6
[M+HCOO]-	207.042951	150.0
[M+CH3COO]-	221.058601	177.2
[M+Na-2H]-	183.019416	135.8
[M]+	162.04420142	135.7
[M]-	162.04529858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe