PubChemLite - 959979-30-7 (C23H25F6N3OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N(C)CC1=CC=CC=C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H25F6N3OS/c1-21(2,3)18(19(33)32(4)13-14-8-6-5-7-9-14)31-20(34)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h5-12,18H,13H2,1-4H3,(H2,30,31,34)/t18-/m1/s1

InChIKey

LTFFYVVCUVYZPE-GOSISDBHSA-N

Compound name

(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide

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]+	506.16954	212.4
[M+Na]+	528.15148	215.7
[M-H]-	504.15498	211.4
[M+NH4]+	523.19608	218.9
[M+K]+	544.12542	210.6
[M+H-H2O]+	488.15952	198.7
[M+HCOO]-	550.16046	218.5
[M+CH3COO]-	564.17611	248.7
[M+Na-2H]-	526.13693	209.8
[M]+	505.16171	205.8
[M]-	505.16281	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16954

212.4

[M+Na]+

528.15148

215.7

[M-H]-

504.15498

211.4

[M+NH4]+

523.19608

218.9

[M+K]+

544.12542

210.6

[M+H-H2O]+

488.15952

198.7

[M+HCOO]-

550.16046

218.5

[M+CH3COO]-

564.17611

248.7

[M+Na-2H]-

526.13693

209.8

[M]+

505.16171

205.8

[M]-

505.16281

205.8

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

959979-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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