CID 3016174

1-chloroethyl pivalate

Structural Information

Molecular Formula
C7H13ClO2
SMILES
CC(OC(=O)C(C)(C)C)Cl
InChI
InChI=1S/C7H13ClO2/c1-5(8)10-6(9)7(2,3)4/h5H,1-4H3
InChIKey
VQEZDLXEVJCRMO-UHFFFAOYSA-N
Compound name
1-chloroethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

310
Patents

164.06041 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06769 132.4
[M+Na]+ 187.04963 140.6
[M-H]- 163.05313 133.2
[M+NH4]+ 182.09423 154.5
[M+K]+ 203.02357 139.6
[M+H-H2O]+ 147.05767 129.7
[M+HCOO]- 209.05861 148.8
[M+CH3COO]- 223.07426 177.8
[M+Na-2H]- 185.03508 137.1
[M]+ 164.05986 136.3
[M]- 164.06096 136.3
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

No patent data available for this compound.