CID 2844001

1(3h)-isobenzofuranone, 3-[(2-methylphenyl)methylene]-

Structural Information

Molecular Formula
C16H12O2
SMILES
CC1=CC=CC=C1C=C2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C16H12O2/c1-11-6-2-3-7-12(11)10-15-13-8-4-5-9-14(13)16(17)18-15/h2-10H,1H3
InChIKey
TUFDVWFQGACALX-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)methylidene]-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

236.08372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.090996 151.0
[M+Na]+ 259.072938 160.8
[M-H]- 235.076444 160.0
[M+NH4]+ 254.117543 170.7
[M+K]+ 275.046878 156.9
[M+H-H2O]+ 219.080980 144.8
[M+HCOO]- 281.081921 174.0
[M+CH3COO]- 295.097571 165.0
[M+Na-2H]- 257.058386 156.2
[M]+ 236.08317142 152.2
[M]- 236.08426858 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe