CID 522869

Methyl 4-chloro-2,2-dimethyl-4-pentenoate

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

20
Patents

176.06041 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06769 135.5
[M+Na]+ 199.04963 143.5
[M-H]- 175.05313 136.1
[M+NH4]+ 194.09423 156.9
[M+K]+ 215.02357 141.5
[M+H-H2O]+ 159.05767 132.6
[M+HCOO]- 221.05861 151.7
[M+CH3COO]- 235.07426 180.5
[M+Na-2H]- 197.03508 139.6
[M]+ 176.05986 139.2
[M]- 176.06096 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