CID 16205323

Einecs 278-715-4

Structural Information

Molecular Formula
C21H24N3O2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=N/NCC3=CC4=C(C=C3)OCOC4)C)C
InChI
InChI=1S/C21H23N3O2/c1-21(2)17-6-4-5-7-18(17)24(3)20(21)12-23-22-11-15-8-9-19-16(10-15)13-25-14-26-19/h4-10,12H,11,13-14H2,1-3H3/p+1
InChIKey
HOEHBWYZBTWIKN-UHFFFAOYSA-O
Compound name
1-(4H-1,3-benzodioxin-6-yl)-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.18686 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19414 182.7
[M+Na]+ 373.17608 198.6
[M+NH4]+ 368.22068 193.8
[M+K]+ 389.15002 190.8
[M-H]- 349.17958 193.0
[M+Na-2H]- 371.16153 190.6
[M]+ 350.18631 188.5
[M]- 350.18741 188.5
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.