CID 11815886

3-chloro-4-methylpentan-2-one

Structural Information

Molecular Formula
C6H11ClO
SMILES
CC(C)C(C(=O)C)Cl
InChI
InChI=1S/C6H11ClO/c1-4(2)6(7)5(3)8/h4,6H,1-3H3
InChIKey
OLBUMMGFVTVKFF-UHFFFAOYSA-N
Compound name
3-chloro-4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

134.04984 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.057116 125.3
[M+Na]+ 157.039058 133.0
[M-H]- 133.042564 125.8
[M+NH4]+ 152.083663 148.1
[M+K]+ 173.012998 131.8
[M+H-H2O]+ 117.047100 122.3
[M+HCOO]- 179.048041 142.1
[M+CH3COO]- 193.063691 174.8
[M+Na-2H]- 155.024506 128.4
[M]+ 134.04929142 127.2
[M]- 134.05038858 127.2
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