CID 320668

Nsc269112

Structural Information

Molecular Formula
C15H14O3
SMILES
CC1=CC(=O)C(=O)C=C1CC2=CC=C(C=C2)OC
InChI
InChI=1S/C15H14O3/c1-10-7-14(16)15(17)9-12(10)8-11-3-5-13(18-2)6-4-11/h3-7,9H,8H2,1-2H3
InChIKey
QWVKDUWAFWNYDT-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.0943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10158 151.2
[M+Na]+ 265.08352 160.6
[M-H]- 241.08702 158.7
[M+NH4]+ 260.12812 169.2
[M+K]+ 281.05746 157.3
[M+H-H2O]+ 225.09156 144.2
[M+HCOO]- 287.09250 174.9
[M+CH3COO]- 301.10815 194.5
[M+Na-2H]- 263.06897 155.1
[M]+ 242.09375 153.8
[M]- 242.09485 153.8
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.