CID 98115

4-cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-

Structural Information

Molecular Formula

C₁₄H₁₂O₃

SMILES

C1C=CC(C2C1C(=O)OC2=O)C3=CC=CC=C3

InChI

InChI=1S/C14H12O3/c15-13-11-8-4-7-10(12(11)14(16)17-13)9-5-2-1-3-6-9/h1-7,10-12H,8H2

InChIKey

SISNVYGRWPGDFF-UHFFFAOYSA-N

Compound name

4-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 228.07864 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]+	229.085916	147.1
[M+Na]+	251.067858	155.4
[M-H]-	227.071364	155.6
[M+NH4]+	246.112463	166.7
[M+K]+	267.041798	152.9
[M+H-H2O]+	211.075900	141.1
[M+HCOO]-	273.076841	168.0
[M+CH3COO]-	287.092491	160.7
[M+Na-2H]-	249.053306	151.5
[M]+	228.07809142	146.2
[M]-	228.07918858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe