72208-20-9 (C25H30N3)

Structural Information

Molecular Formula

SMILES

CCN(CCC#N)C1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C)C

InChI

InChI=1S/C25H30N3/c1-6-28(17-9-16-26)21-14-12-20(19(2)18-21)13-15-24-25(3,4)22-10-7-8-11-23(22)27(24)5/h7-8,10-15,18H,6,9,17H2,1-5H3/q+1

InChIKey

ZFWWVXCMCNTJFZ-UHFFFAOYSA-N

Compound name

3-[N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	373.251276	201.0
[M+Na]+	395.233218	211.5
[M-H]-	371.236724	207.0
[M+NH4]+	390.277823	215.5
[M+K]+	411.207158	197.2
[M+H-H2O]+	355.241260	187.9
[M+HCOO]-	417.242201	218.3
[M+CH3COO]-	431.257851	229.2
[M+Na-2H]-	393.218666	202.0
[M]+	372.24345142	198.6
[M]-	372.24454858	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.251276

201.0

[M+Na]+

395.233218

211.5

[M-H]-

371.236724

207.0

[M+NH4]+

390.277823

215.5

[M+K]+

411.207158

197.2

[M+H-H2O]+

355.241260

187.9

[M+HCOO]-

417.242201

218.3

[M+CH3COO]-

431.257851

229.2

[M+Na-2H]-

393.218666

202.0

[M]+

372.24345142

198.6

[M]-

372.24454858

198.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

72208-20-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe