CID 547687

1-chlorobutan-2-ol

Structural Information

Molecular Formula
C4H9ClO
SMILES
CCC(CCl)O
InChI
InChI=1S/C4H9ClO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3
InChIKey
VNBFUGOVQMFIRN-UHFFFAOYSA-N
Compound name
1-chlorobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1581
Patents

108.034195 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.04147 118.7
[M+Na]+ 131.02341 126.9
[M-H]- 107.02692 117.9
[M+NH4]+ 126.06802 141.9
[M+K]+ 146.99735 125.0
[M+H-H2O]+ 91.031455 116.0
[M+HCOO]- 153.03240 136.4
[M+CH3COO]- 167.04805 165.2
[M+Na-2H]- 129.00886 124.8
[M]+ 108.03365 119.8
[M]- 108.03474 119.8
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