CID 10224181

4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2h)-yl]methyl}benzoic acid

Structural Information

Molecular Formula
C26H20N2O4
SMILES
CN1C2=C(C=C(C=C2)C#CCC3=CC=CC=C3)C(=O)N(C1=O)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
InChIKey
FLTYDFYSVZBKOB-UHFFFAOYSA-N
Compound name
4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

47
Patents

424.1423 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14958 209.4
[M+Na]+ 447.13152 220.5
[M-H]- 423.13502 212.4
[M+NH4]+ 442.17612 214.8
[M+K]+ 463.10546 209.6
[M+H-H2O]+ 407.13956 191.7
[M+HCOO]- 469.14050 220.2
[M+CH3COO]- 483.15615 215.4
[M+Na-2H]- 445.11697 208.2
[M]+ 424.14175 205.1
[M]- 424.14285 205.1
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