CID 10953678

1-chloroheptan-2-one

Structural Information

Molecular Formula
C7H13ClO
SMILES
CCCCCC(=O)CCl
InChI
InChI=1S/C7H13ClO/c1-2-3-4-5-7(9)6-8/h2-6H2,1H3
InChIKey
SNVVZCPNLVAKLC-UHFFFAOYSA-N
Compound name
1-chloroheptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

148.06549 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.072766 130.6
[M+Na]+ 171.054708 138.3
[M-H]- 147.058214 130.7
[M+NH4]+ 166.099313 152.9
[M+K]+ 187.028648 136.0
[M+H-H2O]+ 131.062750 127.1
[M+HCOO]- 193.063691 149.0
[M+CH3COO]- 207.079341 176.1
[M+Na-2H]- 169.040156 135.6
[M]+ 148.06494142 134.1
[M]- 148.06603858 134.1
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