CID 136773914

1564806-07-0

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1CC2=C(C1)N3C(=CC=N3)NC2=O
InChI
InChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)12-8(11-9)4-5-10-12/h4-5H,1-3H2,(H,11,13)
InChIKey
BMPIBASHEOWGSE-UHFFFAOYSA-N
Compound name
1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 134.0
[M+Na]+ 198.063768 145.8
[M-H]- 174.067274 135.3
[M+NH4]+ 193.108373 155.5
[M+K]+ 214.037708 141.6
[M+H-H2O]+ 158.071810 127.1
[M+HCOO]- 220.072751 154.8
[M+CH3COO]- 234.088401 147.8
[M+Na-2H]- 196.049216 140.5
[M]+ 175.07400142 134.4
[M]- 175.07509858 134.4
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.