CID 3017987

2-propenoic acid, 2-methyl-, 3-hydroxybutyl ester

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(CCOC(=O)C(=C)C)O
InChI
InChI=1S/C8H14O3/c1-6(2)8(10)11-5-4-7(3)9/h7,9H,1,4-5H2,2-3H3
InChIKey
VHNJXLWRTQNIPD-UHFFFAOYSA-N
Compound name
3-hydroxybutyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11885
Patents

158.0943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 135.4
[M+Na]+ 181.08352 141.4
[M-H]- 157.08702 134.3
[M+NH4]+ 176.12812 155.6
[M+K]+ 197.05746 141.4
[M+H-H2O]+ 141.09156 131.0
[M+HCOO]- 203.09250 155.3
[M+CH3COO]- 217.10815 176.6
[M+Na-2H]- 179.06897 137.2
[M]+ 158.09375 136.5
[M]- 158.09485 136.5
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