PubChemLite - N-{4-[3-(3,5-bis-trifluoromethyl-benzyl)-thioureido]-phenyl}-2-fluoro-benzamide (C23H16F7N3OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)F

InChI

InChI=1S/C23H16F7N3OS/c24-19-4-2-1-3-18(19)20(34)32-16-5-7-17(8-6-16)33-21(35)31-12-13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h1-11H,12H2,(H,32,34)(H2,31,33,35)

InChIKey

CBPPMIPSNKRMEJ-UHFFFAOYSA-N

Compound name

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]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]+	516.09748	212.6
[M+Na]+	538.07942	218.9
[M-H]-	514.08292	212.6
[M+NH4]+	533.12402	218.0
[M+K]+	554.05336	210.1
[M+H-H2O]+	498.08746	197.0
[M+HCOO]-	560.08840	220.9
[M+CH3COO]-	574.10405	246.2
[M+Na-2H]-	536.06487	211.0
[M]+	515.08965	203.8
[M]-	515.09075	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.09748

212.6

[M+Na]+

538.07942

218.9

[M-H]-

514.08292

212.6

[M+NH4]+

533.12402

218.0

[M+K]+

554.05336

210.1

[M+H-H2O]+

498.08746

197.0

[M+HCOO]-

560.08840

220.9

[M+CH3COO]-

574.10405

246.2

[M+Na-2H]-

536.06487

211.0

[M]+

515.08965

203.8

[M]-

515.09075

203.8

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

N-{4-[3-(3,5-bis-trifluoromethyl-benzyl)-thioureido]-phenyl}-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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