CID 485534

3,5-diamino-1,4,6-triazatricyclo[6.2.2.0]dodeca-2,4,6-triene

Structural Information

Molecular Formula
C11H17N5
SMILES
CC1(CN2CCC1C3=C2C(=NC(=N3)N)N)C
InChI
InChI=1S/C11H17N5/c1-11(2)5-16-4-3-6(11)7-8(16)9(12)15-10(13)14-7/h6H,3-5H2,1-2H3,(H4,12,13,14,15)
InChIKey
DHMMHXJDRNSLPK-UHFFFAOYSA-N
Compound name
9,9-dimethyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.14839 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15567 151.8
[M+Na]+ 242.13761 159.5
[M-H]- 218.14111 147.3
[M+NH4]+ 237.18221 172.5
[M+K]+ 258.11155 155.7
[M+H-H2O]+ 202.14565 144.0
[M+HCOO]- 264.14659 162.3
[M+CH3COO]- 278.16224 161.4
[M+Na-2H]- 240.12306 162.5
[M]+ 219.14784 151.2
[M]- 219.14894 151.2
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.