CID 3078594

Brn 0881705

Structural Information

Molecular Formula
C12H12N2O
SMILES
C1CC2=CC=CC=C2C3=NNC(=O)CC31
InChI
InChI=1S/C12H12N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,9H,5-7H2,(H,13,15)
InChIKey
OIKWDQCQKHLXLI-UHFFFAOYSA-N
Compound name
4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

200.09496 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.10224 142.5
[M+Na]+ 223.08418 150.1
[M-H]- 199.08768 143.2
[M+NH4]+ 218.12878 160.2
[M+K]+ 239.05812 145.1
[M+H-H2O]+ 183.09222 134.6
[M+HCOO]- 245.09316 157.6
[M+CH3COO]- 259.10881 153.7
[M+Na-2H]- 221.06963 150.5
[M]+ 200.09441 137.3
[M]- 200.09551 137.3
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