PubChemLite - 13242-16-5 (C31H33N3O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)C(=CC=C2N(C3=C(O2)C4=CC=CC=C4C=C3)CC)N(C1=S)C5=CC=CC=C5

InChI

InChI=1S/C31H33N3O2S/c1-3-5-6-7-13-22-33-30(35)27(34(31(33)37)24-15-9-8-10-16-24)20-21-28-32(4-2)26-19-18-23-14-11-12-17-25(23)29(26)36-28/h8-12,14-21H,3-7,13,22H2,1-2H3

InChIKey

OZCLZZYQFDQMOF-UHFFFAOYSA-N

Compound name

5-[2-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)ethylidene]-3-heptyl-1-phenyl-2-sulfanylideneimidazolidin-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]+	512.23662	232.4
[M+Na]+	534.21856	240.3
[M-H]-	510.22206	240.2
[M+NH4]+	529.26316	240.1
[M+K]+	550.19250	231.2
[M+H-H2O]+	494.22660	223.1
[M+HCOO]-	556.22754	240.8
[M+CH3COO]-	570.24319	238.8
[M+Na-2H]-	532.20401	223.6
[M]+	511.22879	236.6
[M]-	511.22989	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.23662

232.4

[M+Na]+

534.21856

240.3

[M-H]-

510.22206

240.2

[M+NH4]+

529.26316

240.1

[M+K]+

550.19250

231.2

[M+H-H2O]+

494.22660

223.1

[M+HCOO]-

556.22754

240.8

[M+CH3COO]-

570.24319

238.8

[M+Na-2H]-

532.20401

223.6

[M]+

511.22879

236.6

[M]-

511.22989

236.6

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

13242-16-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe