CID 3076450

Brn 3628940

Structural Information

Molecular Formula
C17H11N5O3
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N3C(=O)C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H11N5O3/c23-16-12-8-4-5-9-14(12)19-20-22(16)15-13(17(24)25)10-18-21(15)11-6-2-1-3-7-11/h1-10H,(H,24,25)
InChIKey
BKVXXBLDDKDRIT-UHFFFAOYSA-N
Compound name
5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.08618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09346 176.1
[M+Na]+ 356.07540 187.8
[M-H]- 332.07890 180.7
[M+NH4]+ 351.12000 184.5
[M+K]+ 372.04934 180.7
[M+H-H2O]+ 316.08344 164.6
[M+HCOO]- 378.08438 193.9
[M+CH3COO]- 392.10003 186.4
[M+Na-2H]- 354.06085 181.4
[M]+ 333.08563 178.7
[M]- 333.08673 178.7
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.