CID 3058359

75159-23-8

Structural Information

Molecular Formula
C17H21N3O5
SMILES
CCOC(=O)C(CNCN1C=NC2=CC=CC=C2C1=O)C(=O)OCC
InChI
InChI=1S/C17H21N3O5/c1-3-24-16(22)13(17(23)25-4-2)9-18-10-20-11-19-14-8-6-5-7-12(14)15(20)21/h5-8,11,13,18H,3-4,9-10H2,1-2H3
InChIKey
KPNXKSGRMIZQQJ-UHFFFAOYSA-N
Compound name
diethyl 2-[[(4-oxoquinazolin-3-yl)methylamino]methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.14813 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15541 179.4
[M+Na]+ 370.13735 185.1
[M-H]- 346.14085 180.7
[M+NH4]+ 365.18195 190.2
[M+K]+ 386.11129 183.0
[M+H-H2O]+ 330.14539 170.0
[M+HCOO]- 392.14633 198.0
[M+CH3COO]- 406.16198 214.9
[M+Na-2H]- 368.12280 182.6
[M]+ 347.14758 184.9
[M]- 347.14868 184.9
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.