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]+ 272.07781 159.4
[M+Na]+ 294.05975 172.3
[M-H]- 270.06325 161.1
[M+NH4]+ 289.10435 171.1
[M+K]+ 310.03369 167.0
[M+H-H2O]+ 254.06779 149.7
[M+HCOO]- 316.06873 177.9
[M+CH3COO]- 330.08438 171.1
[M+Na-2H]- 292.04520 164.9
[M]+ 271.06998 163.1
[M]- 271.07108 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.