CID 3079903

4,4a,5,6-tetrahydro-4a-(hydroxymethyl)-benzo(h)cinnolin-3(2h)-one

Structural Information

Molecular Formula
C13H14N2O2
SMILES
C1CC2(CC(=O)NN=C2C3=CC=CC=C31)CO
InChI
InChI=1S/C13H14N2O2/c16-8-13-6-5-9-3-1-2-4-10(9)12(13)15-14-11(17)7-13/h1-4,16H,5-8H2,(H,14,17)
InChIKey
MRORQEPNAYBACB-UHFFFAOYSA-N
Compound name
4a-(hydroxymethyl)-2,4,5,6-tetrahydrobenzo[h]cinnolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 152.7
[M+Na]+ 253.09475 165.6
[M+NH4]+ 248.13935 162.5
[M+K]+ 269.06869 156.7
[M-H]- 229.09825 154.0
[M+Na-2H]- 251.08020 158.6
[M]+ 230.10498 154.9
[M]- 230.10608 154.9
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.