CID 10899132

5-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

Structural Information

Molecular Formula
C11H9NO
SMILES
C1CC2=C(C=CC(=C2)C#N)C(=O)C1
InChI
InChI=1S/C11H9NO/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)13/h4-6H,1-3H2
InChIKey
FGWRKZJKRYCDOF-UHFFFAOYSA-N
Compound name
5-oxo-7,8-dihydro-6H-naphthalene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

171.06842 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.075696 136.5
[M+Na]+ 194.057638 147.3
[M-H]- 170.061144 140.5
[M+NH4]+ 189.102243 156.0
[M+K]+ 210.031578 141.8
[M+H-H2O]+ 154.065680 124.7
[M+HCOO]- 216.066621 154.6
[M+CH3COO]- 230.082271 192.4
[M+Na-2H]- 192.043086 143.0
[M]+ 171.06787142 129.7
[M]- 171.06896858 129.7
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