PubChemLite - Schembl14797573 (C21H26F4N6O3S)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)NC3=CC(=C(C=C3)CNS(=O)(=O)N)F

InChI

InChI=1S/C21H26F4N6O3S/c1-13-6-8-31(9-7-13)19-15(3-5-18(30-19)21(23,24)25)11-27-20(32)29-16-4-2-14(17(22)10-16)12-28-35(26,33)34/h2-5,10,13,28H,6-9,11-12H2,1H3,(H2,26,33,34)(H2,27,29,32)

InChIKey

ULLMJBDXTPAPKF-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-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]+	519.17958	214.6
[M+Na]+	541.16152	218.3
[M-H]-	517.16502	214.9
[M+NH4]+	536.20612	216.6
[M+K]+	557.13546	211.4
[M+H-H2O]+	501.16956	200.8
[M+HCOO]-	563.17050	222.0
[M+CH3COO]-	577.18615	249.7
[M+Na-2H]-	539.14697	214.8
[M]+	518.17175	206.8
[M]-	518.17285	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17958

214.6

[M+Na]+

541.16152

218.3

[M-H]-

517.16502

214.9

[M+NH4]+

536.20612

216.6

[M+K]+

557.13546

211.4

[M+H-H2O]+

501.16956

200.8

[M+HCOO]-

563.17050

222.0

[M+CH3COO]-

577.18615

249.7

[M+Na-2H]-

539.14697

214.8

[M]+

518.17175

206.8

[M]-

518.17285

206.8

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

Schembl14797573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe