CID 250096

Benzyl tiglate

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C/C=C(\C)/C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

InChIKey

QRGSTISKDZCDHV-XCVCLJGOSA-N

Compound name

benzyl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 324
Patents: 190.09938 Da
Monoisotopic Mass: 2.8
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	142.5
[M+Na]+	213.088598	148.9
[M-H]-	189.092104	145.8
[M+NH4]+	208.133203	162.0
[M+K]+	229.062538	147.0
[M+H-H2O]+	173.096640	136.5
[M+HCOO]-	235.097581	165.0
[M+CH3COO]-	249.113231	183.0
[M+Na-2H]-	211.074046	146.7
[M]+	190.09883142	143.6
[M]-	190.09992858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe