CID 77048

2-methylene-1,3-propanediol

Structural Information

Molecular Formula
C4H8O2
SMILES
C=C(CO)CO
InChI
InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2
InChIKey
JFFYKITVXPZLQS-UHFFFAOYSA-N
Compound name
2-methylidenepropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2382
Patents

88.05243 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 116.1
[M+Na]+ 111.04165 123.4
[M-H]- 87.045154 114.0
[M+NH4]+ 106.08625 138.5
[M+K]+ 127.01559 122.7
[M+H-H2O]+ 71.049690 112.6
[M+HCOO]- 133.05063 137.2
[M+CH3COO]- 147.06628 159.6
[M+Na-2H]- 109.02710 122.0
[M]+ 88.051881 114.4
[M]- 88.052979 114.4
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