CID 3050200

65923-21-9

Structural Information

Molecular Formula
C10H7N3O
SMILES
C1=CC2=C3C(=C1)NC=C3C=NNC2=O
InChI
InChI=1S/C10H7N3O/c14-10-7-2-1-3-8-9(7)6(4-11-8)5-12-13-10/h1-5,11H,(H,13,14)
InChIKey
XNFAEXRJJDIECW-UHFFFAOYSA-N
Compound name
3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

185.05891 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06619 137.6
[M+Na]+ 208.04813 148.0
[M-H]- 184.05163 138.5
[M+NH4]+ 203.09273 155.6
[M+K]+ 224.02207 145.9
[M+H-H2O]+ 168.05617 130.6
[M+HCOO]- 230.05711 155.7
[M+CH3COO]- 244.07276 150.0
[M+Na-2H]- 206.03358 146.2
[M]+ 185.05836 134.8
[M]- 185.05946 134.8
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

patents stripe