CID 79966004

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

Structural Information

Molecular Formula
C10H11BrN4O
SMILES
C1CN2C(CN1)C(=O)NC3=C2N=CC(=C3)Br
InChI
InChI=1S/C10H11BrN4O/c11-6-3-7-9(13-4-6)15-2-1-12-5-8(15)10(16)14-7/h3-4,8,12H,1-2,5H2,(H,14,16)
InChIKey
PNNUGEJPTITTHI-UHFFFAOYSA-N
Compound name
5-bromo-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

0
Patents

282.01163 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.01891 155.3
[M+Na]+ 305.00085 165.8
[M-H]- 281.00435 154.9
[M+NH4]+ 300.04545 170.3
[M+K]+ 320.97479 152.6
[M+H-H2O]+ 265.00889 153.7
[M+HCOO]- 327.00983 163.8
[M+CH3COO]- 341.02548 166.1
[M+Na-2H]- 302.98630 162.9
[M]+ 282.01108 166.9
[M]- 282.01218 166.9
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

No patent data available for this compound.