CID 10442

1,3-propanediol

Structural Information

Molecular Formula
C3H8O2
SMILES
C(CO)CO
InChI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKey
YPFDHNVEDLHUCE-UHFFFAOYSA-N
Compound name
propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1124
References

75446
Patents

76.05243 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 77.059706 112.5
[M+Na]+ 99.041648 120.2
[M-H]- 75.045154 110.5
[M+NH4]+ 94.086253 135.5
[M+K]+ 115.01559 119.8
[M+H-H2O]+ 59.049690 109.0
[M+HCOO]- 121.05063 134.8
[M+CH3COO]- 135.06628 156.6
[M+Na-2H]- 97.027096 120.2
[M]+ 76.051881 111.7
[M]- 76.052979 111.7
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