CID 12466576

1-chloro-3-methylpentan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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 125.7
[M+Na]+ 157.03906 133.6
[M-H]- 133.04256 126.1
[M+NH4]+ 152.08366 148.6
[M+K]+ 173.01300 132.0
[M+H-H2O]+ 117.04710 122.6
[M+HCOO]- 179.04804 143.5
[M+CH3COO]- 193.06369 173.9
[M+Na-2H]- 155.02451 130.1
[M]+ 134.04929 128.3
[M]- 134.05039 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