CID 10992

1-chlorohexane

Structural Information

Molecular Formula
C6H13Cl
SMILES
CCCCCCCl
InChI
InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKey
MLRVZFYXUZQSRU-UHFFFAOYSA-N
Compound name
1-chlorohexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

14952
Patents

120.07058 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.077856 124.2
[M+Na]+ 143.059798 132.1
[M-H]- 119.063304 124.3
[M+NH4]+ 138.104403 147.7
[M+K]+ 159.033738 129.9
[M+H-H2O]+ 103.067840 120.9
[M+HCOO]- 165.068781 143.4
[M+CH3COO]- 179.084431 171.4
[M+Na-2H]- 141.045246 131.0
[M]+ 120.07003142 127.1
[M]- 120.07112858 127.1
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