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

25
Patents

182.02652 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03380 135.9
[M+Na]+ 205.01574 144.4
[M-H]- 181.01924 135.8
[M+NH4]+ 200.06034 157.3
[M+K]+ 220.98968 140.6
[M+H-H2O]+ 165.02378 133.7
[M+HCOO]- 227.02472 147.7
[M+CH3COO]- 241.04037 181.2
[M+Na-2H]- 203.00119 140.8
[M]+ 182.02597 139.7
[M]- 182.02707 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