CID 93422

Triazoxide

Structural Information

Molecular Formula
C10H6ClN5O
SMILES
C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]
InChI
InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H
InChIKey
IQGKIPDJXCAMSM-UHFFFAOYSA-N
Compound name
7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

28351
Patents

247.0261 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.033376 150.4
[M+Na]+ 270.015318 162.7
[M-H]- 246.018824 151.0
[M+NH4]+ 265.059923 163.3
[M+K]+ 285.989258 151.9
[M+H-H2O]+ 230.023360 144.8
[M+HCOO]- 292.024301 165.3
[M+CH3COO]- 306.039951 181.4
[M+Na-2H]- 268.000766 160.6
[M]+ 247.02555142 151.4
[M]- 247.02664858 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe