CID 21679979

71925-40-1

Structural Information

Molecular Formula
C12H9NO
SMILES
C1C2CC(=O)C1C3=CC=CC(=C23)C#N
InChI
InChI=1S/C12H9NO/c13-6-7-2-1-3-9-10-4-8(12(7)9)5-11(10)14/h1-3,8,10H,4-5H2
InChIKey
XYGORIQAOOUZPM-UHFFFAOYSA-N
Compound name
9-oxotricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.06842 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.075696 143.3
[M+Na]+ 206.057638 156.5
[M-H]- 182.061144 147.4
[M+NH4]+ 201.102243 167.3
[M+K]+ 222.031578 148.4
[M+H-H2O]+ 166.065680 132.7
[M+HCOO]- 228.066621 162.0
[M+CH3COO]- 242.082271 156.2
[M+Na-2H]- 204.043086 147.3
[M]+ 183.06787142 139.3
[M]- 183.06896858 139.3
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.