CID 3015483

29721-79-7

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCCC(O)OC(=O)C(=C)C

InChI

InChI=1S/C8H14O3/c1-4-5-7(9)11-8(10)6(2)3/h7,9H,2,4-5H2,1,3H3

InChIKey

QNMHRRCVEGQTPS-UHFFFAOYSA-N

Compound name

1-hydroxybutyl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15308
Patents: 158.0943 Da
Monoisotopic Mass: 2.2
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]+	159.10158	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

Literature stripe

literature stripe

Patent stripe

patents stripe