CID 3034172

1-chloropropane-1,3-diol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

18
References

1255
Patents

110.01346 Da
Monoisotopic Mass

0.0
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

literature stripe

Patent stripe

patents stripe