CID 485532

3,5-diamino-4,6-diazatricyclo-[6.2.1.0]undeca-2,4-6-triene

Structural Information

Molecular Formula
C9H12N4
SMILES
C1CC2CC1C3=C2N=C(N=C3N)N
InChI
InChI=1S/C9H12N4/c10-8-6-4-1-2-5(3-4)7(6)12-9(11)13-8/h4-5H,1-3H2,(H4,10,11,12,13)
InChIKey
RCFXWKBBUCZSSR-UHFFFAOYSA-N
Compound name
3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.1062 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11348 134.8
[M+Na]+ 199.09542 144.3
[M-H]- 175.09892 136.1
[M+NH4]+ 194.14002 158.0
[M+K]+ 215.06936 140.8
[M+H-H2O]+ 159.10346 128.7
[M+HCOO]- 221.10440 155.9
[M+CH3COO]- 235.12005 147.9
[M+Na-2H]- 197.08087 139.8
[M]+ 176.10565 132.1
[M]- 176.10675 132.1
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.