CID 362113

Nsc625642

Structural Information

Molecular Formula
C19H14O2
SMILES
CC1=CC=CC=C1C2C3=C(C=CC4=CC=CC=C43)C(=O)O2
InChI
InChI=1S/C19H14O2/c1-12-6-2-4-8-14(12)18-17-15-9-5-3-7-13(15)10-11-16(17)19(20)21-18/h2-11,18H,1H3
InChIKey
XXPUUWFQVADCRG-UHFFFAOYSA-N
Compound name
1-(2-methylphenyl)-1H-benzo[e][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.09937 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.10665 161.4
[M+Na]+ 297.08859 171.6
[M-H]- 273.09209 171.3
[M+NH4]+ 292.13319 180.4
[M+K]+ 313.06253 167.0
[M+H-H2O]+ 257.09663 154.4
[M+HCOO]- 319.09757 182.6
[M+CH3COO]- 333.11322 174.8
[M+Na-2H]- 295.07404 166.7
[M]+ 274.09882 163.3
[M]- 274.09992 163.3
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

No patent data available for this compound.