CID 118419

1-chloro-5-methylhexane

Structural Information

Molecular Formula
C7H15Cl
SMILES
CC(C)CCCCCl
InChI
InChI=1S/C7H15Cl/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3
InChIKey
YESHSLGUAPTMLI-UHFFFAOYSA-N
Compound name
1-chloro-5-methylhexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

144
Patents

134.08623 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.09351 129.1
[M+Na]+ 157.07545 136.4
[M-H]- 133.07895 129.1
[M+NH4]+ 152.12005 152.1
[M+K]+ 173.04939 134.3
[M+H-H2O]+ 117.08349 125.7
[M+HCOO]- 179.08443 147.0
[M+CH3COO]- 193.10008 175.2
[M+Na-2H]- 155.06090 134.1
[M]+ 134.08568 131.8
[M]- 134.08678 131.8
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