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

34
Patents

148.10188 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.10916 133.8
[M+Na]+ 171.09110 140.7
[M-H]- 147.09460 133.7
[M+NH4]+ 166.13570 156.2
[M+K]+ 187.06504 138.3
[M+H-H2O]+ 131.09914 130.2
[M+HCOO]- 193.10008 151.4
[M+CH3COO]- 207.11573 178.2
[M+Na-2H]- 169.07655 138.2
[M]+ 148.10133 136.9
[M]- 148.10243 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