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]+ 176.08183 134.0
[M+Na]+ 198.06377 145.8
[M-H]- 174.06727 135.3
[M+NH4]+ 193.10837 155.5
[M+K]+ 214.03771 141.6
[M+H-H2O]+ 158.07181 127.1
[M+HCOO]- 220.07275 154.8
[M+CH3COO]- 234.08840 147.8
[M+Na-2H]- 196.04922 140.5
[M]+ 175.07400 134.4
[M]- 175.07510 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.