CID 17021

1,4-dichloro-2-butanol

Structural Information

Molecular Formula
C4H8Cl2O
SMILES
C(CCl)C(CCl)O
InChI
InChI=1S/C4H8Cl2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
InChIKey
CKNNDWZSFAPUJS-UHFFFAOYSA-N
Compound name
1,4-dichlorobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

141.99522 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.00250 123.8
[M+Na]+ 164.98444 132.3
[M-H]- 140.98794 122.3
[M+NH4]+ 160.02904 145.9
[M+K]+ 180.95838 128.7
[M+H-H2O]+ 124.99248 121.9
[M+HCOO]- 186.99342 136.4
[M+CH3COO]- 201.00907 170.3
[M+Na-2H]- 162.96989 129.1
[M]+ 141.99467 125.7
[M]- 141.99577 125.7
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