CID 13720928

1-chloro-4-methylpentan-2-one

Structural Information

Molecular Formula
C6H11ClO
SMILES
CC(C)CC(=O)CCl
InChI
InChI=1S/C6H11ClO/c1-5(2)3-6(8)4-7/h5H,3-4H2,1-2H3
InChIKey
QVMRSFQXWJGXRL-UHFFFAOYSA-N
Compound name
1-chloro-4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

134.04984 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.057116 125.7
[M+Na]+ 157.039058 133.6
[M-H]- 133.042564 126.1
[M+NH4]+ 152.083663 148.6
[M+K]+ 173.012998 132.0
[M+H-H2O]+ 117.047100 122.6
[M+HCOO]- 179.048041 143.5
[M+CH3COO]- 193.063691 173.9
[M+Na-2H]- 155.024506 130.1
[M]+ 134.04929142 128.3
[M]- 134.05038858 128.3
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