CID 121659

30237-07-1

Structural Information

Molecular Formula
C13H10O2
SMILES
CC1=CC=C(C=C1)C2=CC(=O)C=CC2=O
InChI
InChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15/h2-8H,1H3
InChIKey
RGVRHOACBLJGAW-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

166
Patents

198.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07536 139.1
[M+Na]+ 221.05730 148.6
[M-H]- 197.06080 146.6
[M+NH4]+ 216.10190 158.7
[M+K]+ 237.03124 145.2
[M+H-H2O]+ 181.06534 132.6
[M+HCOO]- 243.06628 163.4
[M+CH3COO]- 257.08193 185.1
[M+Na-2H]- 219.04275 144.8
[M]+ 198.06753 139.1
[M]- 198.06863 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe