CID 7290

3-chloro-1,2-propanediol

Structural Information

Molecular Formula
C3H7ClO2
SMILES
C(C(CCl)O)O
InChI
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChIKey
SSZWWUDQMAHNAQ-UHFFFAOYSA-N
Compound name
3-chloropropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

624
References

17870
Patents

110.01346 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.02074 117.5
[M+Na]+ 133.00268 125.6
[M-H]- 109.00618 115.4
[M+NH4]+ 128.04728 139.9
[M+K]+ 148.97662 123.5
[M+H-H2O]+ 93.010720 115.0
[M+HCOO]- 155.01166 134.2
[M+CH3COO]- 169.02731 161.5
[M+Na-2H]- 130.98813 123.5
[M]+ 110.01291 117.8
[M]- 110.01401 117.8
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

No patent data available for this compound.