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]+ 313.12953 172.1
[M+Na]+ 335.11147 183.7
[M-H]- 311.11497 175.8
[M+NH4]+ 330.15607 184.4
[M+K]+ 351.08541 178.7
[M+H-H2O]+ 295.11951 161.9
[M+HCOO]- 357.12045 192.1
[M+CH3COO]- 371.13610 205.8
[M+Na-2H]- 333.09692 176.1
[M]+ 312.12170 178.4
[M]- 312.12280 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.