CID 317906

51310-21-5

Structural Information

Molecular Formula
C16H12N2O3
SMILES
COC(=O)C1=CC=CC=C1N2C=NC3=CC=CC=C3C2=O
InChI
InChI=1S/C16H12N2O3/c1-21-16(20)12-7-3-5-9-14(12)18-10-17-13-8-4-2-6-11(13)15(18)19/h2-10H,1H3
InChIKey
VMPFRXIRCPTOKJ-UHFFFAOYSA-N
Compound name
methyl 2-(4-oxoquinazolin-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

280.08478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09206 162.1
[M+Na]+ 303.07400 172.0
[M-H]- 279.07750 167.6
[M+NH4]+ 298.11860 176.1
[M+K]+ 319.04794 167.5
[M+H-H2O]+ 263.08204 152.4
[M+HCOO]- 325.08298 182.7
[M+CH3COO]- 339.09863 174.1
[M+Na-2H]- 301.05945 168.9
[M]+ 280.08423 164.7
[M]- 280.08533 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe