CID 3058369

75159-43-2

Structural Information

Molecular Formula
C16H18N2O5
SMILES
CCOC(=O)C(CN1C=NC2=CC=CC=C2C1=O)C(=O)OCC
InChI
InChI=1S/C16H18N2O5/c1-3-22-15(20)12(16(21)23-4-2)9-18-10-17-13-8-6-5-7-11(13)14(18)19/h5-8,10,12H,3-4,9H2,1-2H3
InChIKey
GJQTYXWHPCTLIA-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-oxoquinazolin-3-yl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12158 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12886 171.1
[M+Na]+ 341.11080 178.2
[M-H]- 317.11430 172.7
[M+NH4]+ 336.15540 183.5
[M+K]+ 357.08474 176.3
[M+H-H2O]+ 301.11884 162.2
[M+HCOO]- 363.11978 189.0
[M+CH3COO]- 377.13543 206.7
[M+Na-2H]- 339.09625 174.2
[M]+ 318.12103 177.0
[M]- 318.12213 177.0
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.