CID 3041095

53462-75-2

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1C2=CNC3=CC=CC(=C23)C(=O)N1
InChI
InChI=1S/C10H8N2O/c13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10/h1-4,11H,5H2,(H,12,13)
InChIKey
PYLXNOZFJZQGBX-UHFFFAOYSA-N
Compound name
2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

172.06366 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.070936 133.5
[M+Na]+ 195.052878 143.6
[M-H]- 171.056384 133.5
[M+NH4]+ 190.097483 154.2
[M+K]+ 211.026818 138.2
[M+H-H2O]+ 155.060920 127.2
[M+HCOO]- 217.061861 151.7
[M+CH3COO]- 231.077511 146.4
[M+Na-2H]- 193.038326 141.8
[M]+ 172.06311142 131.5
[M]- 172.06420858 131.5
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