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
2
Annotation Hits

19
References

339
Patents

344.1637 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.170976 185.4
[M+Na]+ 367.152918 193.1
[M-H]- 343.156424 191.9
[M+NH4]+ 362.197523 196.4
[M+K]+ 383.126858 175.6
[M+H-H2O]+ 327.160960 179.6
[M+HCOO]- 389.161901 205.4
[M+CH3COO]- 403.177551 205.8
[M+Na-2H]- 365.138366 198.2
[M]+ 344.16315142 184.3
[M]- 344.16424858 184.3
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