PubChemLite - Einecs 265-627-6 (C25H24N4S2)

Structural Information

Molecular Formula

SMILES

CC1CC(N(C2=C1C=C(C=C2)C=C(C#N)C#N)CCSC3=NC4=CC=CC=C4S3)(C)C

InChI

InChI=1S/C25H24N4S2/c1-17-14-25(2,3)29(10-11-30-24-28-21-6-4-5-7-23(21)31-24)22-9-8-18(13-20(17)22)12-19(15-26)16-27/h4-9,12-13,17H,10-11,14H2,1-3H3

InChIKey

KUWSCZAJGCYZFJ-UHFFFAOYSA-N

Compound name

2-[[1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]propanedinitrile

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]+	445.15151	214.7
[M+Na]+	467.13345	227.5
[M-H]-	443.13695	218.5
[M+NH4]+	462.17805	223.9
[M+K]+	483.10739	216.1
[M+H-H2O]+	427.14149	198.8
[M+HCOO]-	489.14243	215.1
[M+CH3COO]-	503.15808	218.4
[M+Na-2H]-	465.11890	211.1
[M]+	444.14368	209.9
[M]-	444.14478	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.15151

214.7

[M+Na]+

467.13345

227.5

[M-H]-

443.13695

218.5

[M+NH4]+

462.17805

223.9

[M+K]+

483.10739

216.1

[M+H-H2O]+

427.14149

198.8

[M+HCOO]-

489.14243

215.1

[M+CH3COO]-

503.15808

218.4

[M+Na-2H]-

465.11890

211.1

[M]+

444.14368

209.9

[M]-

444.14478

209.9

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

Einecs 265-627-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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