CID 20300730

1-chloro-4-methylhexan-2-one

Structural Information

Molecular Formula
C7H13ClO
SMILES
CCC(C)CC(=O)CCl
InChI
InChI=1S/C7H13ClO/c1-3-6(2)4-7(9)5-8/h6H,3-5H2,1-2H3
InChIKey
ZDTXTFYNBLDNOW-UHFFFAOYSA-N
Compound name
1-chloro-4-methylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

148.06549 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.072766 130.5
[M+Na]+ 171.054708 138.0
[M-H]- 147.058214 130.7
[M+NH4]+ 166.099313 152.8
[M+K]+ 187.028648 136.1
[M+H-H2O]+ 131.062750 127.2
[M+HCOO]- 193.063691 148.0
[M+CH3COO]- 207.079341 176.9
[M+Na-2H]- 169.040156 134.3
[M]+ 148.06494142 133.4
[M]- 148.06603858 133.4
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