CID 3064534

1h-pyrazole-4-carboxylic acid, 1-methyl-5-(2-methyl-4-oxo-3(4h)-quinazolinyl)-, ethyl ester

Structural Information

Molecular Formula
C16H16N4O3
SMILES
CCOC(=O)C1=C(N(N=C1)C)N2C(=NC3=CC=CC=C3C2=O)C
InChI
InChI=1S/C16H16N4O3/c1-4-23-16(22)12-9-17-19(3)14(12)20-10(2)18-13-8-6-5-7-11(13)15(20)21/h5-9H,4H2,1-3H3
InChIKey
TZFZMYHFGCUVMC-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-5-(2-methyl-4-oxoquinazolin-3-yl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12225 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 172.5
[M+Na]+ 335.11147 185.0
[M-H]- 311.11497 176.6
[M+NH4]+ 330.15607 185.1
[M+K]+ 351.08541 180.0
[M+H-H2O]+ 295.11951 162.6
[M+HCOO]- 357.12045 192.5
[M+CH3COO]- 371.13610 207.1
[M+Na-2H]- 333.09692 175.7
[M]+ 312.12170 179.2
[M]- 312.12280 179.2
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.