CID 22399003

Birg-616 bs

Structural Information

Molecular Formula
C12H10N4O
SMILES
CC1=C2C(=NC=C1)NC3=C(C=CC=N3)C(=O)N2
InChI
InChI=1S/C12H10N4O/c1-7-4-6-14-11-9(7)15-12(17)8-3-2-5-13-10(8)16-11/h2-6H,1H3,(H,15,17)(H,13,14,16)
InChIKey
RKCRKBSFEVQVSX-UHFFFAOYSA-N
Compound name
7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

226.08546 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 150.9
[M+Na]+ 249.07468 160.5
[M-H]- 225.07818 150.4
[M+NH4]+ 244.11928 163.9
[M+K]+ 265.04862 158.2
[M+H-H2O]+ 209.08272 141.8
[M+HCOO]- 271.08366 164.6
[M+CH3COO]- 285.09931 161.1
[M+Na-2H]- 247.06013 159.2
[M]+ 226.08491 145.7
[M]- 226.08601 145.7
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