CID 12016

3-chloropentane

Structural Information

Molecular Formula
C5H11Cl
SMILES
CCC(CC)Cl
InChI
InChI=1S/C5H11Cl/c1-3-5(6)4-2/h5H,3-4H2,1-2H3
InChIKey
CXQSCYIVCSCSES-UHFFFAOYSA-N
Compound name
3-chloropentane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1092
Patents

106.05493 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.06221 119.6
[M+Na]+ 129.04415 127.7
[M-H]- 105.04765 120.0
[M+NH4]+ 124.08875 143.7
[M+K]+ 145.01809 126.2
[M+H-H2O]+ 89.052190 116.6
[M+HCOO]- 151.05313 138.2
[M+CH3COO]- 165.06878 169.2
[M+Na-2H]- 127.02960 125.7
[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