CID 84083092

1823607-31-3

Structural Information

Molecular Formula
C9H12N4
SMILES
C1CC2C3=CN=C(N=C3CC1N2)N
InChI
InChI=1S/C9H12N4/c10-9-11-4-6-7-2-1-5(12-7)3-8(6)13-9/h4-5,7,12H,1-3H2,(H2,10,11,13)
InChIKey
IJAFYRDYHVMADW-UHFFFAOYSA-N
Compound name
4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

176.1062 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.113476 136.5
[M+Na]+ 199.095418 144.8
[M-H]- 175.098924 134.5
[M+NH4]+ 194.140023 156.1
[M+K]+ 215.069358 140.3
[M+H-H2O]+ 159.103460 129.1
[M+HCOO]- 221.104401 152.1
[M+CH3COO]- 235.120051 147.9
[M+Na-2H]- 197.080866 143.7
[M]+ 176.10565142 131.4
[M]- 176.10674858 131.4
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