CID 3074666

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

Structural Information

Molecular Formula
C16H16N4O3
SMILES
CCOC(=O)CC1=C(N(N=C1)C)N2C=NC3=CC=CC=C3C2=O
InChI
InChI=1S/C16H16N4O3/c1-3-23-14(21)8-11-9-18-19(2)15(11)20-10-17-13-7-5-4-6-12(13)16(20)22/h4-7,9-10H,3,8H2,1-2H3
InChIKey
YGILOHGSCPGHRS-UHFFFAOYSA-N
Compound name
ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.129526 172.1
[M+Na]+ 335.111468 183.7
[M-H]- 311.114974 175.8
[M+NH4]+ 330.156073 184.4
[M+K]+ 351.085408 178.7
[M+H-H2O]+ 295.119510 161.9
[M+HCOO]- 357.120451 192.1
[M+CH3COO]- 371.136101 205.8
[M+Na-2H]- 333.096916 176.1
[M]+ 312.12170142 178.4
[M]- 312.12279858 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.