CID 485535

Diamino[?]one

Structural Information

Molecular Formula
C11H14N4O
SMILES
C1C2CC(=O)CC1C3=C(C2)N=C(N=C3N)N
InChI
InChI=1S/C11H14N4O/c12-10-9-6-1-5(2-7(16)4-6)3-8(9)14-11(13)15-10/h5-6H,1-4H2,(H4,12,13,14,15)
InChIKey
KXGYCIXZOAAGFI-UHFFFAOYSA-N
Compound name
3,5-diamino-4,6-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.11676 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.12404 146.9
[M+Na]+ 241.10598 154.9
[M-H]- 217.10948 147.1
[M+NH4]+ 236.15058 164.7
[M+K]+ 257.07992 150.6
[M+H-H2O]+ 201.11402 139.4
[M+HCOO]- 263.11496 163.0
[M+CH3COO]- 277.13061 157.8
[M+Na-2H]- 239.09143 153.6
[M]+ 218.11621 141.5
[M]- 218.11731 141.5
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.