PubChemLite - 36755-19-8 (C27H36N3O2S)

Structural Information

Molecular Formula

SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/3\CC(CC(=C3)N4CCN(CC4)C(=O)OCC)(C)C

InChI

InChI=1S/C27H36N3O2S/c1-5-30-23-11-7-8-12-24(23)33-25(30)13-9-10-21-18-22(20-27(3,4)19-21)28-14-16-29(17-15-28)26(31)32-6-2/h7-13,18H,5-6,14-17,19-20H2,1-4H3/q+1

InChIKey

HYSVWLYSGGUIEG-UHFFFAOYSA-N

Compound name

ethyl 4-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]piperazine-1-carboxylate

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]+	467.26012	218.8
[M+Na]+	489.24206	224.0
[M-H]-	465.24556	224.4
[M+NH4]+	484.28666	228.0
[M+K]+	505.21600	210.9
[M+H-H2O]+	449.25010	210.8
[M+HCOO]-	511.25104	225.7
[M+CH3COO]-	525.26669	225.2
[M+Na-2H]-	487.22751	215.7
[M]+	466.25229	217.9
[M]-	466.25339	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.26012

218.8

[M+Na]+

489.24206

224.0

[M-H]-

465.24556

224.4

[M+NH4]+

484.28666

228.0

[M+K]+

505.21600

210.9

[M+H-H2O]+

449.25010

210.8

[M+HCOO]-

511.25104

225.7

[M+CH3COO]-

525.26669

225.2

[M+Na-2H]-

487.22751

215.7

[M]+

466.25229

217.9

[M]-

466.25339

217.9

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

36755-19-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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