PubChemLite - 98064-11-0 (C34H22Br2N2O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2Br)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC=C(C6=CC=CC=C65)Br

InChI

InChI=1S/C34H22Br2N2O2S2/c35-27-17-19-29(23-11-3-1-9-21(23)27)37-33(39)25-13-5-7-15-31(25)41-42-32-16-8-6-14-26(32)34(40)38-30-20-18-28(36)22-10-2-4-12-24(22)30/h1-20H,(H,37,39)(H,38,40)

InChIKey

AVYCPSPQAXDXRR-UHFFFAOYSA-N

Compound name

N-(4-bromonaphthalen-1-yl)-2-[[2-[(4-bromonaphthalen-1-yl)carbamoyl]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]+	712.95628	206.8
[M+Na]+	734.93822	213.2
[M-H]-	710.94172	218.8
[M+NH4]+	729.98282	213.1
[M+K]+	750.91216	198.2
[M+H-H2O]+	694.94626	212.1
[M+HCOO]-	756.94720	212.8
[M+CH3COO]-	770.96285	214.4
[M+Na-2H]-	732.92367	212.4
[M]+	711.94845	241.0
[M]-	711.94955	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.95628

206.8

[M+Na]+

734.93822

213.2

[M-H]-

710.94172

218.8

[M+NH4]+

729.98282

213.1

[M+K]+

750.91216

198.2

[M+H-H2O]+

694.94626

212.1

[M+HCOO]-

756.94720

212.8

[M+CH3COO]-

770.96285

214.4

[M+Na-2H]-

732.92367

212.4

[M]+

711.94845

241.0

[M]-

711.94955

241.0

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

98064-11-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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