CID 23649467

958029-37-3

Structural Information

Molecular Formula
C12H17N6O2
SMILES
C[N+](=C(N1CCOCC1)N2C3=C(N=CC=C3)[N+](=N2)[O-])C
InChI
InChI=1S/C12H17N6O2/c1-15(2)12(16-6-8-20-9-7-16)17-10-4-3-5-13-11(10)18(19)14-17/h3-5H,6-9H2,1-2H3/q+1
InChIKey
KYSZHSAJGXHBCN-UHFFFAOYSA-N
Compound name
dimethyl-[morpholin-4-yl-(3-oxidotriazolo[4,5-b]pyridin-3-ium-1-yl)methylidene]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

277.1413 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14858 163.3
[M+Na]+ 300.13052 169.5
[M-H]- 276.13402 165.4
[M+NH4]+ 295.17512 172.5
[M+K]+ 316.10446 157.3
[M+H-H2O]+ 260.13856 159.4
[M+HCOO]- 322.13950 177.8
[M+CH3COO]- 336.15515 185.4
[M+Na-2H]- 298.11597 173.1
[M]+ 277.14075 158.2
[M]- 277.14185 158.2
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

patents stripe