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]+ 348.10912 180.8
[M+Na]+ 370.09106 192.5
[M-H]- 346.09456 186.4
[M+NH4]+ 365.13566 189.4
[M+K]+ 386.06500 186.0
[M+H-H2O]+ 330.09910 168.7
[M+HCOO]- 392.10004 199.6
[M+CH3COO]- 406.11569 191.3
[M+Na-2H]- 368.07651 185.8
[M]+ 347.10129 185.3
[M]- 347.10239 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.