PubChemLite - 2101517-69-3 (C23H15F8N3OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H](C(=O)NC2=C(C=C(C=C2)F)F)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H15F8N3OS/c24-15-6-7-18(17(25)11-15)33-20(35)19(12-4-2-1-3-5-12)34-21(36)32-16-9-13(22(26,27)28)8-14(10-16)23(29,30)31/h1-11,19H,(H,33,35)(H2,32,34,36)/t19-/m1/s1

InChIKey

BDBWQANRZRCMMD-LJQANCHMSA-N

Compound name

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-(2,4-difluorophenyl)-2-phenylacetamide

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]+	534.08808	214.5
[M+Na]+	556.07002	220.5
[M-H]-	532.07352	213.2
[M+NH4]+	551.11462	218.9
[M+K]+	572.04396	211.9
[M+H-H2O]+	516.07806	198.2
[M+HCOO]-	578.07900	220.7
[M+CH3COO]-	592.09465	249.5
[M+Na-2H]-	554.05547	211.4
[M]+	533.08025	203.9
[M]-	533.08135	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.08808

214.5

[M+Na]+

556.07002

220.5

[M-H]-

532.07352

213.2

[M+NH4]+

551.11462

218.9

[M+K]+

572.04396

211.9

[M+H-H2O]+

516.07806

198.2

[M+HCOO]-

578.07900

220.7

[M+CH3COO]-

592.09465

249.5

[M+Na-2H]-

554.05547

211.4

[M]+

533.08025

203.9

[M]-

533.08135

203.9

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

2101517-69-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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