CID 85157

15873-56-0

Structural Information

Molecular Formula
C2H5ClO2
SMILES
C(C(O)O)Cl
InChI
InChI=1S/C2H5ClO2/c3-1-2(4)5/h2,4-5H,1H2
InChIKey
QXCPBNVAQSUDRV-UHFFFAOYSA-N
Compound name
2-chloroethane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

211
References

98
Patents

95.99781 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.005086 112.8
[M+Na]+ 118.98703 121.3
[M-H]- 94.990534 110.9
[M+NH4]+ 114.03163 135.7
[M+K]+ 134.96097 119.5
[M+H-H2O]+ 78.995070 110.5
[M+HCOO]- 140.99601 129.9
[M+CH3COO]- 155.01166 158.5
[M+Na-2H]- 116.97248 119.4
[M]+ 95.997261 112.7
[M]- 95.998359 112.7
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