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

2
Annotation Hits: 0
References: 11834
Patents: 158.0943 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	159.101576	135.4
[M+Na]+	181.083518	141.4
[M-H]-	157.087024	134.3
[M+NH4]+	176.128123	155.6
[M+K]+	197.057458	141.4
[M+H-H2O]+	141.091560	131.0
[M+HCOO]-	203.092501	155.3
[M+CH3COO]-	217.108151	176.6
[M+Na-2H]-	179.068966	137.2
[M]+	158.09375142	136.5
[M]-	158.09484858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe