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 185.8
[M+Na]+ 373.17608 193.4
[M-H]- 349.17958 195.6
[M+NH4]+ 368.22068 200.5
[M+K]+ 389.15002 184.9
[M+H-H2O]+ 333.18412 179.0
[M+HCOO]- 395.18506 205.5
[M+CH3COO]- 409.20071 214.3
[M+Na-2H]- 371.16153 194.3
[M]+ 350.18631 187.5
[M]- 350.18741 187.5
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.