CID 487409

Chembl77409

Structural Information

Molecular Formula
C17H14N4O4
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)OCC2=CC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C17H14N4O4/c18-14-12-7-9(1-6-13(12)20-17(19)21-14)8-25-16(24)11-4-2-10(3-5-11)15(22)23/h1-7H,8H2,(H,22,23)(H4,18,19,20,21)
InChIKey
DOWMVOLSMAPVBX-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.1015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10878 177.1
[M+Na]+ 361.09072 184.6
[M-H]- 337.09422 180.5
[M+NH4]+ 356.13532 186.8
[M+K]+ 377.06466 180.2
[M+H-H2O]+ 321.09876 167.4
[M+HCOO]- 383.09970 195.9
[M+CH3COO]- 397.11535 214.2
[M+Na-2H]- 359.07617 180.6
[M]+ 338.10095 176.4
[M]- 338.10205 176.4
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.