CID 7893

1-chloro-3-methylbutane

Structural Information

Molecular Formula
C5H11Cl
SMILES
CC(C)CCCl
InChI
InChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
InChIKey
CZHLPWNZCJEPJB-UHFFFAOYSA-N
Compound name
1-chloro-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2302
Patents

106.05493 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.062206 119.6
[M+Na]+ 129.044148 127.7
[M-H]- 105.047654 120.0
[M+NH4]+ 124.088753 143.7
[M+K]+ 145.018088 126.2
[M+H-H2O]+ 89.052190 116.6
[M+HCOO]- 151.053131 138.2
[M+CH3COO]- 165.068781 169.2
[M+Na-2H]- 127.029596 125.7
[M]+ 106.05438142 121.5
[M]- 106.05547858 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