CID 3085699

Tert-butyl alpha-chloroacrylate

Structural Information

Molecular Formula

C₇H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C7H11ClO2/c1-5(8)6(9)10-7(2,3)4/h1H2,2-4H3

InChIKey

ISIMQTCWOTYBLH-UHFFFAOYSA-N

Compound name

tert-butyl 2-chloroprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 162.04475 Da
Monoisotopic Mass: 3.0
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	130.9
[M+Na]+	185.033968	139.4
[M-H]-	161.037474	131.7
[M+NH4]+	180.078573	152.9
[M+K]+	201.007908	137.7
[M+H-H2O]+	145.042010	128.3
[M+HCOO]-	207.042951	147.4
[M+CH3COO]-	221.058601	176.8
[M+Na-2H]-	183.019416	135.6
[M]+	162.04420142	134.1
[M]-	162.04529858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe