PubChemLite - Setocyanine (C25H27ClN2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(C=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=CC=C3Cl)C

InChI

InChI=1S/C25H27ClN2/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20/h7-16,27H,5-6H2,1-4H3

InChIKey

TVKGDNHBYVWSOH-UHFFFAOYSA-N

Compound name

4-[(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline

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]+	391.19356	200.4
[M+Na]+	413.17550	216.6
[M+NH4]+	408.22010	209.3
[M+K]+	429.14944	204.9
[M-H]-	389.17900	209.4
[M+Na-2H]-	411.16095	210.6
[M]+	390.18573	205.8
[M]-	390.18683	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19356

200.4

[M+Na]+

413.17550

216.6

[M+NH4]+

408.22010

209.3

[M+K]+

429.14944

204.9

[M-H]-

389.17900

209.4

[M+Na-2H]-

411.16095

210.6

[M]+

390.18573

205.8

[M]-

390.18683

205.8

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

Setocyanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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