CID 112563

63123-27-3

Structural Information

Molecular Formula
C21H21N2O
SMILES
CCN1C2=CC=CC=C2OC1=CC3=[N+](C4=CC=CC=C4C=C3)CC
InChI
InChI=1S/C21H21N2O/c1-3-22-17(14-13-16-9-5-6-10-18(16)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1
InChIKey
RCVUTZHFPPLMTK-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

317.16537 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17265 181.0
[M+Na]+ 340.15459 189.9
[M-H]- 316.15809 187.7
[M+NH4]+ 335.19919 195.1
[M+K]+ 356.12853 178.4
[M+H-H2O]+ 300.16263 173.9
[M+HCOO]- 362.16357 198.1
[M+CH3COO]- 376.17922 202.5
[M+Na-2H]- 338.14004 186.8
[M]+ 317.16482 181.6
[M]- 317.16592 181.6
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.