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

301
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

literature stripe

Patent stripe

patents stripe