CID 20453808

1-chloro-3,3-dimethylpentan-2-one

Structural Information

Molecular Formula
C7H13ClO
SMILES
CCC(C)(C)C(=O)CCl
InChI
InChI=1S/C7H13ClO/c1-4-7(2,3)6(9)5-8/h4-5H2,1-3H3
InChIKey
HJKJTWHMUWAAFA-UHFFFAOYSA-N
Compound name
1-chloro-3,3-dimethylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

148.06549 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.07277 129.9
[M+Na]+ 171.05471 138.1
[M-H]- 147.05821 130.5
[M+NH4]+ 166.09931 152.5
[M+K]+ 187.02865 136.2
[M+H-H2O]+ 131.06275 127.1
[M+HCOO]- 193.06369 146.9
[M+CH3COO]- 207.07934 176.4
[M+Na-2H]- 169.04016 135.6
[M]+ 148.06494 133.0
[M]- 148.06604 133.0
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