PubChemLite - 934762-68-2 (C19H25F6N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[S@@](=O)N[C@@H]1CCCC[C@H]1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H25F6N3O2S/c1-17(2,3)31(30)28-15-7-5-4-6-14(15)27-16(29)26-13-9-11(18(20,21)22)8-12(10-13)19(23,24)25/h8-10,14-15,28H,4-7H2,1-3H3,(H2,26,27,29)/t14-,15-,31-/m1/s1

InChIKey

WMIJNZVQFOPOBW-ZHANGXNJSA-N

Compound name

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(R)-tert-butylsulfinyl]amino]cyclohexyl]urea

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]+	474.16445	201.4
[M+Na]+	496.14639	204.1
[M-H]-	472.14989	198.5
[M+NH4]+	491.19099	208.6
[M+K]+	512.12033	199.2
[M+H-H2O]+	456.15443	188.8
[M+HCOO]-	518.15537	205.3
[M+CH3COO]-	532.17102	238.7
[M+Na-2H]-	494.13184	199.5
[M]+	473.15662	190.5
[M]-	473.15772	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.16445

201.4

[M+Na]+

496.14639

204.1

[M-H]-

472.14989

198.5

[M+NH4]+

491.19099

208.6

[M+K]+

512.12033

199.2

[M+H-H2O]+

456.15443

188.8

[M+HCOO]-

518.15537

205.3

[M+CH3COO]-

532.17102

238.7

[M+Na-2H]-

494.13184

199.5

[M]+

473.15662

190.5

[M]-

473.15772

190.5

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

934762-68-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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