CID 3076449

Brn 3624588

Structural Information

Molecular Formula
C12H9N5O3
SMILES
CN1C(=C(C=N1)C(=O)O)N2C(=O)C3=CC=CC=C3N=N2
InChI
InChI=1S/C12H9N5O3/c1-16-10(8(6-13-16)12(19)20)17-11(18)7-4-2-3-5-9(7)14-15-17/h2-6H,1H3,(H,19,20)
InChIKey
JPQIMBCJRPLOFL-UHFFFAOYSA-N
Compound name
1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.07053 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.077806 159.4
[M+Na]+ 294.059748 172.3
[M-H]- 270.063254 161.1
[M+NH4]+ 289.104353 171.1
[M+K]+ 310.033688 167.0
[M+H-H2O]+ 254.067790 149.7
[M+HCOO]- 316.068731 177.9
[M+CH3COO]- 330.084381 171.1
[M+Na-2H]- 292.045196 164.9
[M]+ 271.06998142 163.1
[M]- 271.07107858 163.1
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.