CID 54362851

Ethyl 2-hydroxy-2-methylbut-3-enoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CCOC(=O)C(C)(C=C)O

InChI

InChI=1S/C7H12O3/c1-4-7(3,9)6(8)10-5-2/h4,9H,1,5H2,2-3H3

InChIKey

UNSIKXJBHRTIOD-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-2-methylbut-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 144.07864 Da
Monoisotopic Mass: 0.9
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]+	145.085916	129.9
[M+Na]+	167.067858	137.2
[M-H]-	143.071364	129.1
[M+NH4]+	162.112463	150.9
[M+K]+	183.041798	136.9
[M+H-H2O]+	127.075900	126.2
[M+HCOO]-	189.076841	150.5
[M+CH3COO]-	203.092491	172.0
[M+Na-2H]-	165.053306	135.6
[M]+	144.07809142	131.5
[M]-	144.07918858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe