PubChemLite - 155613-98-2 (C40H38Cl3N2)

Structural Information

Molecular Formula

SMILES

CCCCN\1C2=C3C(=C(C=C2)Cl)C=CC=C3/C1=C/C=C/4\CCCC(=C4Cl)/C=C/C5=[N+](C6=C7C5=CC=CC7=C(C=C6)Cl)CCCC

InChI

InChI=1S/C40H38Cl3N2/c1-3-5-24-44-34(30-14-8-12-28-32(41)18-22-36(44)38(28)30)20-16-26-10-7-11-27(40(26)43)17-21-35-31-15-9-13-29-33(42)19-23-37(39(29)31)45(35)25-6-4-2/h8-9,12-23H,3-7,10-11,24-25H2,1-2H3/q+1

InChIKey

ZLPPXIWCPNSCKY-UHFFFAOYSA-N

Compound name

(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[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]+	652.21738	276.2
[M+Na]+	674.19932	284.4
[M-H]-	650.20282	281.6
[M+NH4]+	669.24392	283.1
[M+K]+	690.17326	266.0
[M+H-H2O]+	634.20736	265.2
[M+HCOO]-	696.20830	273.0
[M+CH3COO]-	710.22395	278.3
[M+Na-2H]-	672.18477	267.4
[M]+	651.20955	283.9
[M]-	651.21065	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.21738

276.2

[M+Na]+

674.19932

284.4

[M-H]-

650.20282

281.6

[M+NH4]+

669.24392

283.1

[M+K]+

690.17326

266.0

[M+H-H2O]+

634.20736

265.2

[M+HCOO]-

696.20830

273.0

[M+CH3COO]-

710.22395

278.3

[M+Na-2H]-

672.18477

267.4

[M]+

651.20955

283.9

[M]-

651.21065

283.9

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

155613-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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