CID 16204979

2-(2-(4-(bis(2-cyanoethyl)amino)phenyl)vinyl)-1,3,3-trimethyl-3h-indolium chloride

Structural Information

Molecular Formula
C25H27N4
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC=C(C=C3)N(CCC#N)CCC#N)C)C
InChI
InChI=1S/C25H27N4/c1-25(2)22-8-4-5-9-23(22)28(3)24(25)15-12-20-10-13-21(14-11-20)29(18-6-16-26)19-7-17-27/h4-5,8-15H,6-7,18-19H2,1-3H3/q+1
InChIKey
MDIHKSOKXHCZEY-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.22357 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23085 204.2
[M+Na]+ 406.21279 214.3
[M-H]- 382.21629 208.1
[M+NH4]+ 401.25739 213.7
[M+K]+ 422.18673 200.2
[M+H-H2O]+ 366.22083 187.9
[M+HCOO]- 428.22177 214.5
[M+CH3COO]- 442.23742 239.6
[M+Na-2H]- 404.19824 203.2
[M]+ 383.22302 197.1
[M]- 383.22412 197.1
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.