CID 68830

Doqualast

Structural Information

Molecular Formula
C13H8N2O3
SMILES
C1=CC2=NC3=C(C=C(C=C3)C(=O)O)C(=O)N2C=C1
InChI
InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7H,(H,17,18)
InChIKey
HMZDSBSMNLBGIW-UHFFFAOYSA-N
Compound name
11-oxopyrido[2,1-b]quinazoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

281
Patents

240.0535 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06078 148.4
[M+Na]+ 263.04272 160.2
[M-H]- 239.04622 151.0
[M+NH4]+ 258.08732 164.8
[M+K]+ 279.01666 155.4
[M+H-H2O]+ 223.05076 140.4
[M+HCOO]- 285.05170 168.4
[M+CH3COO]- 299.06735 161.3
[M+Na-2H]- 261.02817 158.2
[M]+ 240.05295 151.2
[M]- 240.05405 151.2
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