CID 388425

Nsc683333

Structural Information

Molecular Formula
C11H8N4O3
SMILES
COC(=O)C1=C2N=[N+](C3=CC=CC=C3N2N=C1)[O-]
InChI
InChI=1S/C11H8N4O3/c1-18-11(16)7-6-12-14-8-4-2-3-5-9(8)15(17)13-10(7)14/h2-6H,1H3
InChIKey
ASGFAWZELWBIOH-UHFFFAOYSA-N
Compound name
methyl 5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.05965 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06693 151.0
[M+Na]+ 267.04887 162.4
[M-H]- 243.05237 151.3
[M+NH4]+ 262.09347 165.9
[M+K]+ 283.02281 153.9
[M+H-H2O]+ 227.05691 146.9
[M+HCOO]- 289.05785 170.0
[M+CH3COO]- 303.07350 182.5
[M+Na-2H]- 265.03432 161.2
[M]+ 244.05910 153.0
[M]- 244.06020 153.0
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.