CID 219044

Bbr-1513

Structural Information

Molecular Formula
C13H15N3O
SMILES
C1CC2CC(=O)NN=C2C3=C(C1)C=C(C=C3)N
InChI
InChI=1S/C13H15N3O/c14-10-4-5-11-8(6-10)2-1-3-9-7-12(17)15-16-13(9)11/h4-6,9H,1-3,7,14H2,(H,15,17)
InChIKey
FRTZAGJSMHUZSR-UHFFFAOYSA-N
Compound name
13-amino-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,12,14-tetraen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

229.1215 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.128776 150.1
[M+Na]+ 252.110718 156.5
[M-H]- 228.114224 152.1
[M+NH4]+ 247.155323 165.6
[M+K]+ 268.084658 155.5
[M+H-H2O]+ 212.118760 142.8
[M+HCOO]- 274.119701 165.2
[M+CH3COO]- 288.135351 160.3
[M+Na-2H]- 250.096166 156.1
[M]+ 229.12095142 141.6
[M]- 229.12204858 141.6
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