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

35
Patents

185.05891 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.066186 137.6
[M+Na]+ 208.048128 148.0
[M-H]- 184.051634 138.5
[M+NH4]+ 203.092733 155.6
[M+K]+ 224.022068 145.9
[M+H-H2O]+ 168.056170 130.6
[M+HCOO]- 230.057111 155.7
[M+CH3COO]- 244.072761 150.0
[M+Na-2H]- 206.033576 146.2
[M]+ 185.05836142 134.8
[M]- 185.05945858 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