PubChemLite - 2-fluoro-n-(4-{3-[2-methoxy-4-(2,2,2-trifluoro-ethoxy)-phenyl]-thioureido}-phenyl)-benzamide (C23H19F4N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)OCC(F)(F)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C23H19F4N3O3S/c1-32-20-12-16(33-13-23(25,26)27)10-11-19(20)30-22(34)29-15-8-6-14(7-9-15)28-21(31)17-4-2-3-5-18(17)24/h2-12H,13H2,1H3,(H,28,31)(H2,29,30,34)

InChIKey

QDZIRMLZFBIPAY-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[2-methoxy-4-(2,2,2-trifluoroethoxy)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]+	494.11562	211.2
[M+Na]+	516.09756	216.3
[M-H]-	492.10106	215.0
[M+NH4]+	511.14216	217.3
[M+K]+	532.07150	209.6
[M+H-H2O]+	476.10560	197.4
[M+HCOO]-	538.10654	224.6
[M+CH3COO]-	552.12219	243.0
[M+Na-2H]-	514.08301	210.7
[M]+	493.10779	209.0
[M]-	493.10889	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.11562

211.2

[M+Na]+

516.09756

216.3

[M-H]-

492.10106

215.0

[M+NH4]+

511.14216

217.3

[M+K]+

532.07150

209.6

[M+H-H2O]+

476.10560

197.4

[M+HCOO]-

538.10654

224.6

[M+CH3COO]-

552.12219

243.0

[M+Na-2H]-

514.08301

210.7

[M]+

493.10779

209.0

[M]-

493.10889

209.0

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-[2-methoxy-4-(2,2,2-trifluoro-ethoxy)-phenyl]-thioureido}-phenyl)-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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