CID 33016

3-chlorohexane

Structural Information

Molecular Formula
C6H13Cl
SMILES
CCCC(CC)Cl
InChI
InChI=1S/C6H13Cl/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
InChIKey
BXSMMAVTEURRGG-UHFFFAOYSA-N
Compound name
3-chlorohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

492
Patents

120.07058 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.07786 123.0
[M+Na]+ 143.05980 135.1
[M+NH4]+ 138.10440 132.6
[M+K]+ 159.03374 128.2
[M-H]- 119.06330 123.6
[M+Na-2H]- 141.04525 128.1
[M]+ 120.07003 125.2
[M]- 120.07113 125.2
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

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