CID 53326156

Cx-5011

Structural Information

Molecular Formula
C20H12N4O2
SMILES
C#CC1=CC(=CC=C1)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=CN=CN=C42
InChI
InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
InChIKey
HJGFPNFAFSFDNN-UHFFFAOYSA-N
Compound name
5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

44
Patents

340.09604 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10332 185.4
[M+Na]+ 363.08526 197.0
[M-H]- 339.08876 185.3
[M+NH4]+ 358.12986 193.3
[M+K]+ 379.05920 186.3
[M+H-H2O]+ 323.09330 168.4
[M+HCOO]- 385.09424 197.0
[M+CH3COO]- 399.10989 192.4
[M+Na-2H]- 361.07071 190.8
[M]+ 340.09549 180.0
[M]- 340.09659 180.0
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