PubChemLite - 76870-16-1 (C28H36ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(C2CCCCC2)C(=O)COC3=CC=C(C=C3)NC(=S)NC4=CC=C(C=C4)CCl

InChI

InChI=1S/C28H36ClN3O2S/c29-19-21-11-13-22(14-12-21)30-28(35)31-23-15-17-26(18-16-23)34-20-27(33)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h11-18,24-25H,1-10,19-20H2,(H2,30,31,35)

InChIKey

ZJPMAJXLLZZWRD-UHFFFAOYSA-N

Compound name

2-[4-[[4-(chloromethyl)phenyl]carbamothioylamino]phenoxy]-N,N-dicyclohexylacetamide

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]+	514.22898	220.1
[M+Na]+	536.21092	217.2
[M-H]-	512.21442	229.8
[M+NH4]+	531.25552	225.7
[M+K]+	552.18486	211.0
[M+H-H2O]+	496.21896	209.5
[M+HCOO]-	558.21990	226.7
[M+CH3COO]-	572.23555	247.3
[M+Na-2H]-	534.19637	216.2
[M]+	513.22115	215.3
[M]-	513.22225	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.22898

220.1

[M+Na]+

536.21092

217.2

[M-H]-

512.21442

229.8

[M+NH4]+

531.25552

225.7

[M+K]+

552.18486

211.0

[M+H-H2O]+

496.21896

209.5

[M+HCOO]-

558.21990

226.7

[M+CH3COO]-

572.23555

247.3

[M+Na-2H]-

534.19637

216.2

[M]+

513.22115

215.3

[M]-

513.22225

215.3

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

76870-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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