CID 87840317

Einecs 281-427-1

Structural Information

Molecular Formula
C24H30ClN2
SMILES
CCN(CCCl)C1=CC(=C(C=C1)C)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C
InChI
InChI=1S/C24H30ClN2/c1-6-27(16-15-25)20-13-11-18(2)19(17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5/h7-14,17H,6,15-16H2,1-5H3/q+1/b14-12+
InChIKey
ZZIYPPAKSUNAQO-WYMLVPIESA-N
Compound name
N-(2-chloroethyl)-N-ethyl-4-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.20975 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.21703 198.8
[M+Na]+ 404.19897 207.8
[M-H]- 380.20247 206.5
[M+NH4]+ 399.24357 215.8
[M+K]+ 420.17291 194.8
[M+H-H2O]+ 364.20701 193.2
[M+HCOO]- 426.20795 215.6
[M+CH3COO]- 440.22360 220.6
[M+Na-2H]- 402.18442 200.5
[M]+ 381.20920 204.1
[M]- 381.21030 204.1
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.