CID 522869

86799-85-1

Structural Information

Molecular Formula
C8H13ClO2
SMILES
CC(C)(CC(=C)Cl)C(=O)OC
InChI
InChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3
InChIKey
NMIYZQVNXZOOPF-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2,2-dimethylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

176.06041 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.067686 135.5
[M+Na]+ 199.049628 143.5
[M-H]- 175.053134 136.1
[M+NH4]+ 194.094233 156.9
[M+K]+ 215.023568 141.5
[M+H-H2O]+ 159.057670 132.6
[M+HCOO]- 221.058611 151.7
[M+CH3COO]- 235.074261 180.5
[M+Na-2H]- 197.035076 139.6
[M]+ 176.05986142 139.2
[M]- 176.06095858 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe