CID 5473453

3648-36-0

Structural Information

Molecular Formula
C22H26ClN2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC=C(C=C3)N(C)CCCl)C)C
InChI
InChI=1S/C22H26ClN2/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23/h5-14H,15-16H2,1-4H3/q+1
InChIKey
VBYTYJCVXMXUBS-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

23
Patents

353.17844 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.18572 190.2
[M+Na]+ 376.16766 199.2
[M-H]- 352.17116 197.8
[M+NH4]+ 371.21226 208.0
[M+K]+ 392.14160 186.5
[M+H-H2O]+ 336.17570 184.6
[M+HCOO]- 398.17664 207.7
[M+CH3COO]- 412.19229 213.6
[M+Na-2H]- 374.15311 193.5
[M]+ 353.17789 194.4
[M]- 353.17899 194.4
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

patents stripe