CID 44147647

3h-indolium, 5-chloro-2-(2-(4-((2-cyanoethyl)ethylamino)phenyl)ethenyl)-1,3,3-trimethyl-, chloride

Structural Information

Molecular Formula
C24H27ClN3
SMILES
CCN(CCC#N)C1=CC=C(C=C1)/C=C/C2=[N+](C3=C(C2(C)C)C=C(C=C3)Cl)C
InChI
InChI=1S/C24H27ClN3/c1-5-28(16-6-15-26)20-11-7-18(8-12-20)9-14-23-24(2,3)21-17-19(25)10-13-22(21)27(23)4/h7-14,17H,5-6,16H2,1-4H3/q+1
InChIKey
VLLBBAKENJYFTK-UHFFFAOYSA-N
Compound name
3-[4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N-ethylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.18936 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19664 204.5
[M+Na]+ 415.17858 216.2
[M-H]- 391.18208 210.2
[M+NH4]+ 410.22318 219.0
[M+K]+ 431.15252 200.4
[M+H-H2O]+ 375.18662 192.0
[M+HCOO]- 437.18756 218.0
[M+CH3COO]- 451.20321 229.7
[M+Na-2H]- 413.16403 205.4
[M]+ 392.18881 203.8
[M]- 392.18991 203.8
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.