CID 5473427

Schembl143572

Structural Information

Molecular Formula
C21H25N2O2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/NC3=C(C=C(C=C3)OC)OC)C)C
InChI
InChI=1S/C21H24N2O2/c1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5/h6-14H,1-5H3/p+1
InChIKey
QWIGSMCPAKBYLY-UHFFFAOYSA-O
Compound name
2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1927
Patents

337.1916 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19888 184.1
[M+Na]+ 360.18082 193.5
[M-H]- 336.18432 191.5
[M+NH4]+ 355.22542 201.4
[M+K]+ 376.15476 182.6
[M+H-H2O]+ 320.18886 178.6
[M+HCOO]- 382.18980 206.5
[M+CH3COO]- 396.20545 209.0
[M+Na-2H]- 358.16627 189.3
[M]+ 337.19105 188.0
[M]- 337.19215 188.0
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