CID 8662

Quinuronium sulfate

Structural Information

Molecular Formula
C21H20N4O
SMILES
C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)[N+](=CC=C4)C
InChI
InChI=1S/C21H19N4O/c1-24-11-3-5-15-13-17(7-9-19(15)24)22-21(26)23-18-8-10-20-16(14-18)6-4-12-25(20)2/h3-14H,1-2H3,(H-,22,23,26)/q+1/p+1
InChIKey
XNGCPUFXJFAGRG-UHFFFAOYSA-O
Compound name
1,3-bis(1-methylquinolin-1-ium-6-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

328
Patents

344.1637 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17098 178.5
[M+Na]+ 367.15292 199.3
[M+NH4]+ 362.19752 189.1
[M+K]+ 383.12686 191.0
[M-H]- 343.15642 188.4
[M+Na-2H]- 365.13837 190.5
[M]+ 344.16315 185.2
[M]- 344.16425 185.2
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

patents stripe