CID 3147

Dodci

Structural Information

Molecular Formula
C23H23N2O2
SMILES
CCN1C2=CC=CC=C2OC1=CC=CC=CC3=[N+](C4=CC=CC=C4O3)CC
InChI
InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
InChIKey
VAGJCLDZLVQVPR-UHFFFAOYSA-N
Compound name
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

1034
Patents

359.17596 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.183236 193.4
[M+Na]+ 382.165178 203.0
[M-H]- 358.168684 201.1
[M+NH4]+ 377.209783 206.4
[M+K]+ 398.139118 191.7
[M+H-H2O]+ 342.173220 187.7
[M+HCOO]- 404.174161 211.6
[M+CH3COO]- 418.189811 207.5
[M+Na-2H]- 380.150626 196.5
[M]+ 359.17541142 197.4
[M]- 359.17650858 197.4
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