CID 12371

1-chloroheptane

Structural Information

Molecular Formula
C7H15Cl
SMILES
CCCCCCCCl
InChI
InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKey
DZMDPHNGKBEVRE-UHFFFAOYSA-N
Compound name
1-chloroheptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

3837
Patents

134.08623 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.093506 128.9
[M+Na]+ 157.075448 136.4
[M-H]- 133.078954 128.8
[M+NH4]+ 152.120053 151.9
[M+K]+ 173.049388 133.9
[M+H-H2O]+ 117.083490 125.4
[M+HCOO]- 179.084431 147.8
[M+CH3COO]- 193.100081 174.4
[M+Na-2H]- 155.060896 135.1
[M]+ 134.08568142 132.2
[M]- 134.08677858 132.2
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