Dlergubgtyvncn-uhfffaoysa-n (C27H28N2O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC=CC(=C2C(=O)N(C(=S)S2)C3CCCCC3)C)OC4=C1C5=CC=CC=C5C=C4

InChI

InChI=1S/C27H28N2O2S2/c1-3-28-23(31-22-17-16-19-11-7-8-14-21(19)24(22)28)15-9-10-18(2)25-26(30)29(27(32)33-25)20-12-5-4-6-13-20/h7-11,14-17,20H,3-6,12-13H2,1-2H3

InChIKey

DLERGUBGTYVNCN-UHFFFAOYSA-N

Compound name

3-cyclohexyl-5-[5-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)pent-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	477.166476	216.6
[M+Na]+	499.148418	223.1
[M-H]-	475.151924	224.5
[M+NH4]+	494.193023	227.4
[M+K]+	515.122358	215.3
[M+H-H2O]+	459.156460	210.8
[M+HCOO]-	521.157401	218.4
[M+CH3COO]-	535.173051	223.1
[M+Na-2H]-	497.133866	207.3
[M]+	476.15865142	215.3
[M]-	476.15974858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.166476

216.6

[M+Na]+

499.148418

223.1

[M-H]-

475.151924

224.5

[M+NH4]+

494.193023

227.4

[M+K]+

515.122358

215.3

[M+H-H2O]+

459.156460

210.8

[M+HCOO]-

521.157401

218.4

[M+CH3COO]-

535.173051

223.1

[M+Na-2H]-

497.133866

207.3

[M]+

476.15865142

215.3

[M]-

476.15974858

215.3

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

Dlergubgtyvncn-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe