CID 23339761

1,3,8,12-tetraazatricyclo[8.4.0.0,2,7]tetradeca-2,4,6-trien-9-one hydrochloride

Structural Information

Molecular Formula
C10H12N4O
SMILES
C1CN2C(CN1)C(=O)NC3=C2N=CC=C3
InChI
InChI=1S/C10H12N4O/c15-10-8-6-11-4-5-14(8)9-7(13-10)2-1-3-12-9/h1-3,8,11H,4-6H2,(H,13,15)
InChIKey
JNRQGSRWMBHGOG-UHFFFAOYSA-N
Compound name
1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.1011 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10838 146.9
[M+Na]+ 227.09032 154.0
[M-H]- 203.09382 143.2
[M+NH4]+ 222.13492 160.8
[M+K]+ 243.06426 148.3
[M+H-H2O]+ 187.09836 137.8
[M+HCOO]- 249.09930 156.9
[M+CH3COO]- 263.11495 156.0
[M+Na-2H]- 225.07577 154.2
[M]+ 204.10055 138.9
[M]- 204.10165 138.9
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