CID 50586

69557-23-9

Structural Information

Molecular Formula
C21H17N3O5
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3CCC(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H17N3O5/c1-12-22-16-5-3-2-4-15(16)19(26)23(12)17-10-11-18(25)24(20(17)27)14-8-6-13(7-9-14)21(28)29/h2-9,17H,10-11H2,1H3,(H,28,29)
InChIKey
ZBPIVKXLYMHYHV-UHFFFAOYSA-N
Compound name
4-[3-(2-methyl-4-oxoquinazolin-3-yl)-2,6-dioxopiperidin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.11682 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12410 192.6
[M+Na]+ 414.10604 201.3
[M-H]- 390.10954 198.3
[M+NH4]+ 409.15064 199.4
[M+K]+ 430.07998 195.4
[M+H-H2O]+ 374.11408 180.9
[M+HCOO]- 436.11502 205.8
[M+CH3COO]- 450.13067 221.3
[M+Na-2H]- 412.09149 193.0
[M]+ 391.11627 191.8
[M]- 391.11737 191.8
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.