CID 31432

1,1-dichloro-3,3-dimethylbutan-2-one

Structural Information

Molecular Formula
C6H10Cl2O
SMILES
CC(C)(C)C(=O)C(Cl)Cl
InChI
InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
InChIKey
UDWZXMQIEHAAQT-UHFFFAOYSA-N
Compound name
1,1-dichloro-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

94
Patents

168.01086 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.01814 130.2
[M+Na]+ 191.00008 139.0
[M-H]- 167.00358 130.5
[M+NH4]+ 186.04468 152.2
[M+K]+ 206.97402 135.9
[M+H-H2O]+ 151.00812 128.5
[M+HCOO]- 213.00906 141.5
[M+CH3COO]- 227.02471 178.4
[M+Na-2H]- 188.98553 134.6
[M]+ 168.01031 133.1
[M]- 168.01141 133.1
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