CID 13569

4-chloro-1-butanol

Structural Information

Molecular Formula
C4H9ClO
SMILES
C(CCCl)CO
InChI
InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
InChIKey
HXHGULXINZUGJX-UHFFFAOYSA-N
Compound name
4-chlorobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

28035
Patents

108.034195 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.04147 118.5
[M+Na]+ 131.02341 126.9
[M-H]- 107.02692 117.5
[M+NH4]+ 126.06802 141.8
[M+K]+ 146.99735 124.6
[M+H-H2O]+ 91.031455 115.7
[M+HCOO]- 153.03240 137.2
[M+CH3COO]- 167.04805 164.4
[M+Na-2H]- 129.00886 125.8
[M]+ 108.03365 120.3
[M]- 108.03474 120.3
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