PubChemLite - 82988-08-7 (C27H31N2S)

Structural Information

Molecular Formula

SMILES

CC1(CC(=C/C(=C/C2=[N+](C3=CC=CC=C3S2)C)/C1)/C=C/C4=CC=C(C=C4)N(C)C)C

InChI

InChI=1S/C27H31N2S/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26/h6-17H,18-19H2,1-5H3/q+1

InChIKey

WXNCERUTHXEANH-UHFFFAOYSA-N

Compound name

4-[(E)-2-[(3E)-5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline

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]+	416.22808	205.9
[M+Na]+	438.21002	213.8
[M-H]-	414.21352	216.7
[M+NH4]+	433.25462	220.7
[M+K]+	454.18396	200.5
[M+H-H2O]+	398.21806	198.9
[M+HCOO]-	460.21900	221.5
[M+CH3COO]-	474.23465	224.2
[M+Na-2H]-	436.19547	206.0
[M]+	415.22025	207.6
[M]-	415.22135	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.22808

205.9

[M+Na]+

438.21002

213.8

[M-H]-

414.21352

216.7

[M+NH4]+

433.25462

220.7

[M+K]+

454.18396

200.5

[M+H-H2O]+

398.21806

198.9

[M+HCOO]-

460.21900

221.5

[M+CH3COO]-

474.23465

224.2

[M+Na-2H]-

436.19547

206.0

[M]+

415.22025

207.6

[M]-

415.22135

207.6

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

82988-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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