CID 44147307

Einecs 251-213-2

Structural Information

Molecular Formula
C25H29ClN3
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)/C=C/C2=[N+](C3=C(C2(C)C)C=C(C=C3)Cl)C)C
InChI
InChI=1S/C25H29ClN3/c1-6-29(15-7-14-27)21-11-8-19(18(2)16-21)9-13-24-25(3,4)22-17-20(26)10-12-23(22)28(24)5/h8-13,16-17H,6-7,15H2,1-5H3/q+1
InChIKey
BDNTUUDZGDFVLN-UHFFFAOYSA-N
Compound name
3-[4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N-ethyl-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

406.205 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.21228 207.9
[M+Na]+ 429.19422 219.9
[M-H]- 405.19772 213.8
[M+NH4]+ 424.23882 222.1
[M+K]+ 445.16816 204.1
[M+H-H2O]+ 389.20226 195.6
[M+HCOO]- 451.20320 221.1
[M+CH3COO]- 465.21885 233.3
[M+Na-2H]- 427.17967 207.8
[M]+ 406.20445 207.8
[M]- 406.20555 207.8
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

patents stripe