CID 76111

1-chloro-3,3-dimethylbutane

Structural Information

Molecular Formula
C6H13Cl
SMILES
CC(C)(C)CCCl
InChI
InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3
InChIKey
XGCKOSFYXBAPQM-UHFFFAOYSA-N
Compound name
1-chloro-3,3-dimethylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

603
Patents

120.07058 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.077856 124.2
[M+Na]+ 143.059798 132.8
[M-H]- 119.063304 124.8
[M+NH4]+ 138.104403 148.1
[M+K]+ 159.033738 130.9
[M+H-H2O]+ 103.067840 121.6
[M+HCOO]- 165.068781 142.0
[M+CH3COO]- 179.084431 171.0
[M+Na-2H]- 141.045246 131.6
[M]+ 120.07003142 126.7
[M]- 120.07112858 126.7
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