CID 521364

5205-12-9

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

CC(=C)CCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3

InChIKey

BBTRQSDRTFFNSW-UHFFFAOYSA-N

Compound name

3-methylbut-3-enyl benzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 27
Patents: 190.09938 Da
Monoisotopic Mass: 4.0
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]+	191.106656	142.3
[M+Na]+	213.088598	148.6
[M-H]-	189.092104	145.6
[M+NH4]+	208.133203	161.7
[M+K]+	229.062538	146.7
[M+H-H2O]+	173.096640	136.3
[M+HCOO]-	235.097581	164.8
[M+CH3COO]-	249.113231	183.7
[M+Na-2H]-	211.074046	146.5
[M]+	190.09883142	143.5
[M]-	190.09992858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe