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

6
Patents

204.1011 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.108376 146.9
[M+Na]+ 227.090318 154.0
[M-H]- 203.093824 143.2
[M+NH4]+ 222.134923 160.8
[M+K]+ 243.064258 148.3
[M+H-H2O]+ 187.098360 137.8
[M+HCOO]- 249.099301 156.9
[M+CH3COO]- 263.114951 156.0
[M+Na-2H]- 225.075766 154.2
[M]+ 204.10055142 138.9
[M]- 204.10164858 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