CID 3076454

Brn 3627321

Structural Information

Molecular Formula
C18H12N4O3
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N3C=NC4=CC=CC=C4C3=O
InChI
InChI=1S/C18H12N4O3/c23-17-13-8-4-5-9-15(13)19-11-21(17)16-14(18(24)25)10-20-22(16)12-6-2-1-3-7-12/h1-11H,(H,24,25)
InChIKey
VWOGTSDDOYHUFF-UHFFFAOYSA-N
Compound name
5-(4-oxoquinazolin-3-yl)-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.09094 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09822 175.9
[M+Na]+ 355.08016 187.1
[M-H]- 331.08366 181.6
[M+NH4]+ 350.12476 185.8
[M+K]+ 371.05410 180.3
[M+H-H2O]+ 315.08820 164.8
[M+HCOO]- 377.08914 194.8
[M+CH3COO]- 391.10479 186.6
[M+Na-2H]- 353.06561 180.7
[M]+ 332.09039 178.4
[M]- 332.09149 178.4
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.