PubChemLite - Schembl6813976 (C26H25ClFN3OS2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)SC2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C26H25ClFN3OS2/c27-22-16-19(14-15-24(22)34-20-6-2-1-3-7-20)31-26(33)30-18-12-10-17(11-13-18)29-25(32)21-8-4-5-9-23(21)28/h4-5,8-16,20H,1-3,6-7H2,(H,29,32)(H2,30,31,33)

InChIKey

PFLHXPDSCRBVEC-UHFFFAOYSA-N

Compound name

N-[4-[(3-chloro-4-cyclohexylsulfanylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

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]+	514.11843	212.1
[M+Na]+	536.10037	215.2
[M-H]-	512.10387	220.7
[M+NH4]+	531.14497	218.4
[M+K]+	552.07431	205.0
[M+H-H2O]+	496.10841	202.3
[M+HCOO]-	558.10935	216.7
[M+CH3COO]-	572.12500	217.5
[M+Na-2H]-	534.08582	210.6
[M]+	513.11060	209.3
[M]-	513.11170	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.11843

212.1

[M+Na]+

536.10037

215.2

[M-H]-

512.10387

220.7

[M+NH4]+

531.14497

218.4

[M+K]+

552.07431

205.0

[M+H-H2O]+

496.10841

202.3

[M+HCOO]-

558.10935

216.7

[M+CH3COO]-

572.12500

217.5

[M+Na-2H]-

534.08582

210.6

[M]+

513.11060

209.3

[M]-

513.11170

209.3

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

Schembl6813976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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