CID 83572

1-chloropinacolone

Structural Information

Molecular Formula
C6H11ClO
SMILES
CC(C)(C)C(=O)CCl
InChI
InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey
ULSAJQMHTGKPIY-UHFFFAOYSA-N
Compound name
1-chloro-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1189
Patents

134.04984 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05712 125.3
[M+Na]+ 157.03906 134.0
[M-H]- 133.04256 126.1
[M+NH4]+ 152.08366 148.5
[M+K]+ 173.01300 132.3
[M+H-H2O]+ 117.04710 122.8
[M+HCOO]- 179.04804 142.6
[M+CH3COO]- 193.06369 172.7
[M+Na-2H]- 155.02451 131.6
[M]+ 134.04929 128.0
[M]- 134.05039 128.0
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