PubChemLite - 2-fluoro-n-{4-[3-(3-isobutyl-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-benzamide (C25H23F4N3OS)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=CC(=CC(=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)C(F)(F)F

InChI

InChI=1S/C25H23F4N3OS/c1-15(2)11-16-12-17(25(27,28)29)14-20(13-16)32-24(34)31-19-9-7-18(8-10-19)30-23(33)21-5-3-4-6-22(21)26/h3-10,12-15H,11H2,1-2H3,(H,30,33)(H2,31,32,34)

InChIKey

PZNYIPCHDRIJKP-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide

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]+	490.15708	213.4
[M+Na]+	512.13902	217.8
[M-H]-	488.14252	216.9
[M+NH4]+	507.18362	219.8
[M+K]+	528.11296	209.9
[M+H-H2O]+	472.14706	199.9
[M+HCOO]-	534.14800	224.7
[M+CH3COO]-	548.16365	245.2
[M+Na-2H]-	510.12447	210.3
[M]+	489.14925	208.6
[M]-	489.15035	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.15708

213.4

[M+Na]+

512.13902

217.8

[M-H]-

488.14252

216.9

[M+NH4]+

507.18362

219.8

[M+K]+

528.11296

209.9

[M+H-H2O]+

472.14706

199.9

[M+HCOO]-

534.14800

224.7

[M+CH3COO]-

548.16365

245.2

[M+Na-2H]-

510.12447

210.3

[M]+

489.14925

208.6

[M]-

489.15035

208.6

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

2-fluoro-n-{4-[3-(3-isobutyl-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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