CID 12956

1-chloro-2,2-dimethylpropane

Structural Information

Molecular Formula
C5H11Cl
SMILES
CC(C)(C)CCl
InChI
InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
InChIKey
JEKYMVBQWWZVHO-UHFFFAOYSA-N
Compound name
1-chloro-2,2-dimethylpropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

1135
Patents

106.05493 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06221 119.4
[M+Na]+ 129.04415 128.4
[M-H]- 105.04765 120.2
[M+NH4]+ 124.08875 143.9
[M+K]+ 145.01809 126.8
[M+H-H2O]+ 89.052190 117.1
[M+HCOO]- 151.05313 137.5
[M+CH3COO]- 165.06878 168.0
[M+Na-2H]- 127.02960 127.4
[M]+ 106.05438 121.5
[M]- 106.05548 121.5
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