1610514-96-9 (C37H37N2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=CC=CC=CC4=[N+](C5=CC=CC6=C5C4=CC=C6)CCCC

InChI

InChI=1S/C37H37N2/c1-3-5-26-38-32(30-20-12-16-28-18-14-24-34(38)36(28)30)22-10-8-7-9-11-23-33-31-21-13-17-29-19-15-25-35(37(29)31)39(33)27-6-4-2/h7-25H,3-6,26-27H2,1-2H3/q+1

InChIKey

KOYVXIKSBSIJBN-UHFFFAOYSA-N

Compound name

1-butyl-2-[7-(1-butylbenzo[cd]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[cd]indole

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]+	510.302976	243.4
[M+Na]+	532.284918	250.7
[M-H]-	508.288424	249.2
[M+NH4]+	527.329523	254.8
[M+K]+	548.258858	232.1
[M+H-H2O]+	492.292960	233.7
[M+HCOO]-	554.293901	258.3
[M+CH3COO]-	568.309551	249.0
[M+Na-2H]-	530.270366	242.2
[M]+	509.29515142	249.3
[M]-	509.29624858	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.302976

243.4

[M+Na]+

532.284918

250.7

[M-H]-

508.288424

249.2

[M+NH4]+

527.329523

254.8

[M+K]+

548.258858

232.1

[M+H-H2O]+

492.292960

233.7

[M+HCOO]-

554.293901

258.3

[M+CH3COO]-

568.309551

249.0

[M+Na-2H]-

530.270366

242.2

[M]+

509.29515142

249.3

[M]-

509.29624858

249.3

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

1610514-96-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe