CID 61345

3-chloropivaloyl chloride

Structural Information

Molecular Formula
C5H8Cl2O
SMILES
CC(C)(CCl)C(=O)Cl
InChI
InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
InChIKey
MQZNDDUMJVSIMH-UHFFFAOYSA-N
Compound name
3-chloro-2,2-dimethylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

856
Patents

153.99522 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00250 126.4
[M+Na]+ 176.98444 135.7
[M-H]- 152.98794 126.6
[M+NH4]+ 172.02904 148.9
[M+K]+ 192.95838 132.5
[M+H-H2O]+ 136.99248 124.6
[M+HCOO]- 198.99342 138.9
[M+CH3COO]- 213.00907 175.3
[M+Na-2H]- 174.96989 132.4
[M]+ 153.99467 129.5
[M]- 153.99577 129.5
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