CID 83584535

99358-47-1

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1CCC2=NNC(=O)C(=C2C1)C#N
InChI
InChI=1S/C9H9N3O/c10-5-7-6-3-1-2-4-8(6)11-12-9(7)13/h1-4H2,(H,12,13)
InChIKey
SYLPLBCAXNPUCI-UHFFFAOYSA-N
Compound name
3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

175.07455 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 135.5
[M+Na]+ 198.063768 145.8
[M-H]- 174.067274 135.1
[M+NH4]+ 193.108373 151.4
[M+K]+ 214.037708 140.6
[M+H-H2O]+ 158.071810 121.9
[M+HCOO]- 220.072751 150.0
[M+CH3COO]- 234.088401 146.2
[M+Na-2H]- 196.049216 142.4
[M]+ 175.07400142 127.0
[M]- 175.07509858 127.0
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