CID 142659

3-chloro-3-methylhexane

Structural Information

Molecular Formula
C7H15Cl
SMILES
CCCC(C)(CC)Cl
InChI
InChI=1S/C7H15Cl/c1-4-6-7(3,8)5-2/h4-6H2,1-3H3
InChIKey
UTKDCNDVTOWUHW-UHFFFAOYSA-N
Compound name
3-chloro-3-methylhexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

134.08623 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.09351 128.8
[M+Na]+ 157.07545 136.9
[M-H]- 133.07895 129.2
[M+NH4]+ 152.12005 152.0
[M+K]+ 173.04939 134.7
[M+H-H2O]+ 117.08349 126.0
[M+HCOO]- 179.08443 146.2
[M+CH3COO]- 193.10008 174.7
[M+Na-2H]- 155.06090 135.6
[M]+ 134.08568 131.7
[M]- 134.08678 131.7
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