CID 31240

3-(chloromethyl)heptane

Structural Information

Molecular Formula
C8H17Cl
SMILES
CCCCC(CC)CCl
InChI
InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
InChIKey
WLVCBAMXYMWGLJ-UHFFFAOYSA-N
Compound name
3-(chloromethyl)heptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

998
Patents

148.10188 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.109156 133.8
[M+Na]+ 171.091098 140.7
[M-H]- 147.094604 133.7
[M+NH4]+ 166.135703 156.2
[M+K]+ 187.065038 138.3
[M+H-H2O]+ 131.099140 130.2
[M+HCOO]- 193.100081 151.4
[M+CH3COO]- 207.115731 178.2
[M+Na-2H]- 169.076546 138.2
[M]+ 148.10133142 136.9
[M]- 148.10242858 136.9
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