PubChemLite - 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]+	477.16648	216.6
[M+Na]+	499.14842	223.1
[M-H]-	475.15192	224.5
[M+NH4]+	494.19302	227.4
[M+K]+	515.12236	215.3
[M+H-H2O]+	459.15646	210.8
[M+HCOO]-	521.15740	218.4
[M+CH3COO]-	535.17305	223.1
[M+Na-2H]-	497.13387	207.3
[M]+	476.15865	215.3
[M]-	476.15975	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16648

216.6

[M+Na]+

499.14842

223.1

[M-H]-

475.15192

224.5

[M+NH4]+

494.19302

227.4

[M+K]+

515.12236

215.3

[M+H-H2O]+

459.15646

210.8

[M+HCOO]-

521.15740

218.4

[M+CH3COO]-

535.17305

223.1

[M+Na-2H]-

497.13387

207.3

[M]+

476.15865

215.3

[M]-

476.15975

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