CID 3076452

Brn 3630425

Structural Information

Molecular Formula
C18H13N5O3
SMILES
COC(=O)C1=C(N(N=C1)C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4N=N3
InChI
InChI=1S/C18H13N5O3/c1-26-18(25)14-11-19-22(12-7-3-2-4-8-12)16(14)23-17(24)13-9-5-6-10-15(13)20-21-23/h2-11H,1H3
InChIKey
KPVWZFVIVQNTCP-UHFFFAOYSA-N
Compound name
methyl 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.10184 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.109116 180.8
[M+Na]+ 370.091058 192.5
[M-H]- 346.094564 186.4
[M+NH4]+ 365.135663 189.4
[M+K]+ 386.064998 186.0
[M+H-H2O]+ 330.099100 168.7
[M+HCOO]- 392.100041 199.6
[M+CH3COO]- 406.115691 191.3
[M+Na-2H]- 368.076506 185.8
[M]+ 347.10129142 185.3
[M]- 347.10238858 185.3
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.