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]+ 184.07570 143.3
[M+Na]+ 206.05764 156.5
[M-H]- 182.06114 147.4
[M+NH4]+ 201.10224 167.3
[M+K]+ 222.03158 148.4
[M+H-H2O]+ 166.06568 132.7
[M+HCOO]- 228.06662 162.0
[M+CH3COO]- 242.08227 156.2
[M+Na-2H]- 204.04309 147.3
[M]+ 183.06787 139.3
[M]- 183.06897 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.