CID 16876

1-chloro-5-methylheptane

Structural Information

Molecular Formula
C8H17Cl
SMILES
CCC(C)CCCCCl
InChI
InChI=1S/C8H17Cl/c1-3-8(2)6-4-5-7-9/h8H,3-7H2,1-2H3
InChIKey
LKSDHIJUOYKUBI-UHFFFAOYSA-N
Compound name
1-chloro-5-methylheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

148.10188 Da
Monoisotopic Mass

3.9
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

No literature data available for this compound.

Patent stripe

patents stripe