PubChemLite - 88848-47-9 (C30H44N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCC(CC)CCCC

InChI

InChI=1S/C30H44N2O2S2/c1-5-9-15-23(7-3)21-31-29(33)25-17-11-13-19-27(25)35-36-28-20-14-12-18-26(28)30(34)32-22-24(8-4)16-10-6-2/h11-14,17-20,23-24H,5-10,15-16,21-22H2,1-4H3,(H,31,33)(H,32,34)

InChIKey

BSYRXGVHBHLECM-UHFFFAOYSA-N

Compound name

N-(2-ethylhexyl)-2-[[2-(2-ethylhexylcarbamoyl)phenyl]disulfanyl]benzamide

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]+	529.29168	230.4
[M+Na]+	551.27362	228.8
[M-H]-	527.27712	233.2
[M+NH4]+	546.31822	235.6
[M+K]+	567.24756	220.9
[M+H-H2O]+	511.28166	219.9
[M+HCOO]-	573.28260	236.9
[M+CH3COO]-	587.29825	252.6
[M+Na-2H]-	549.25907	223.2
[M]+	528.28385	235.8
[M]-	528.28495	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.29168

230.4

[M+Na]+

551.27362

228.8

[M-H]-

527.27712

233.2

[M+NH4]+

546.31822

235.6

[M+K]+

567.24756

220.9

[M+H-H2O]+

511.28166

219.9

[M+HCOO]-

573.28260

236.9

[M+CH3COO]-

587.29825

252.6

[M+Na-2H]-

549.25907

223.2

[M]+

528.28385

235.8

[M]-

528.28495

235.8

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

88848-47-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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