CID 103791

3-chlorobutane-1,2-diol

Structural Information

Molecular Formula
C4H9ClO2
SMILES
CC(C(CO)O)Cl
InChI
InChI=1S/C4H9ClO2/c1-3(5)4(7)2-6/h3-4,6-7H,2H2,1H3
InChIKey
CWHYTESDVACLIN-UHFFFAOYSA-N
Compound name
3-chlorobutane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

124.029106 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.036382 122.1
[M+Na]+ 147.018324 129.7
[M-H]- 123.021830 120.0
[M+NH4]+ 142.062929 143.9
[M+K]+ 162.992264 127.7
[M+H-H2O]+ 107.026366 119.6
[M+HCOO]- 169.027307 137.6
[M+CH3COO]- 183.042957 165.4
[M+Na-2H]- 145.003772 126.4
[M]+ 124.02855742 122.2
[M]- 124.02965458 122.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe