CID 44304974

412016-37-6

Structural Information

Molecular Formula
C9H11N3
SMILES
C1CC2C3=CN=CN=C3CC1N2
InChI
InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2
InChIKey
OTYQMHKAYHPBDY-UHFFFAOYSA-N
Compound name
4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

161.09529 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.10257 134.2
[M+Na]+ 184.08451 146.4
[M+NH4]+ 179.12911 143.8
[M+K]+ 200.05845 141.2
[M-H]- 160.08801 134.5
[M+Na-2H]- 182.06996 137.9
[M]+ 161.09474 135.9
[M]- 161.09584 135.9
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