CID 54487005

5-chloro-2,2-dimethylpentanoyl chloride

Structural Information

Molecular Formula
C7H12Cl2O
SMILES
CC(C)(CCCCl)C(=O)Cl
InChI
InChI=1S/C7H12Cl2O/c1-7(2,6(9)10)4-3-5-8/h3-5H2,1-2H3
InChIKey
XTABSUTXPAVCEE-UHFFFAOYSA-N
Compound name
5-chloro-2,2-dimethylpentanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

182.02652 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.033796 135.9
[M+Na]+ 205.015738 144.4
[M-H]- 181.019244 135.8
[M+NH4]+ 200.060343 157.3
[M+K]+ 220.989678 140.6
[M+H-H2O]+ 165.023780 133.7
[M+HCOO]- 227.024721 147.7
[M+CH3COO]- 241.040371 181.2
[M+Na-2H]- 203.001186 140.8
[M]+ 182.02597142 139.7
[M]- 182.02706858 139.7
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