CID 3016641

1-hydroxybutyl 2-propenoate

Structural Information

Molecular Formula
C7H12O3
SMILES
CCCC(O)OC(=O)C=C
InChI
InChI=1S/C7H12O3/c1-3-5-7(9)10-6(8)4-2/h4,7,9H,2-3,5H2,1H3
InChIKey
WAGRIKSHWXFXHV-UHFFFAOYSA-N
Compound name
1-hydroxybutyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14546
Patents

144.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 130.8
[M+Na]+ 167.067858 137.4
[M-H]- 143.071364 129.7
[M+NH4]+ 162.112463 151.6
[M+K]+ 183.041798 137.1
[M+H-H2O]+ 127.075900 126.4
[M+HCOO]- 189.076841 151.9
[M+CH3COO]- 203.092491 172.6
[M+Na-2H]- 165.053306 134.3
[M]+ 144.07809142 132.1
[M]- 144.07918858 132.1
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