PubChemLite - Schembl12982365 (C22H24F4N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)CNC(=O)NC3=CC(=C(C=C3)CNS(=O)(=O)N)F

InChI

InChI=1S/C22H24F4N6O3S/c1-13(2)14-4-3-5-17(8-14)32-18(10-20(31-32)22(24,25)26)12-28-21(33)30-16-7-6-15(19(23)9-16)11-29-36(27,34)35/h3-10,13,29H,11-12H2,1-2H3,(H2,27,34,35)(H2,28,30,33)

InChIKey

PXYVSPVUKXZTLN-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea

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]+	529.16398	217.4
[M+Na]+	551.14592	222.9
[M-H]-	527.14942	219.6
[M+NH4]+	546.19052	221.2
[M+K]+	567.11986	216.5
[M+H-H2O]+	511.15396	204.5
[M+HCOO]-	573.15490	228.6
[M+CH3COO]-	587.17055	251.7
[M+Na-2H]-	549.13137	216.6
[M]+	528.15615	214.5
[M]-	528.15725	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16398

217.4

[M+Na]+

551.14592

222.9

[M-H]-

527.14942

219.6

[M+NH4]+

546.19052

221.2

[M+K]+

567.11986

216.5

[M+H-H2O]+

511.15396

204.5

[M+HCOO]-

573.15490

228.6

[M+CH3COO]-

587.17055

251.7

[M+Na-2H]-

549.13137

216.6

[M]+

528.15615

214.5

[M]-

528.15725

214.5

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

Schembl12982365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe