PubChemLite - Nsc329251 (C19H15ClF3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

InChI

InChI=1S/C19H15ClF3N5O3S/c1-11-8-9-24-17(25-11)28-32(30,31)14-5-2-12(3-6-14)26-18(29)27-13-4-7-16(20)15(10-13)19(21,22)23/h2-10H,1H3,(H,24,25,28)(H2,26,27,29)

InChIKey

ZKLWCCYQUDJOBQ-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]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]+	486.06090	205.1
[M+Na]+	508.04284	213.3
[M-H]-	484.04634	208.9
[M+NH4]+	503.08744	210.1
[M+K]+	524.01678	205.4
[M+H-H2O]+	468.05088	192.9
[M+HCOO]-	530.05182	213.6
[M+CH3COO]-	544.06747	237.1
[M+Na-2H]-	506.02829	209.4
[M]+	485.05307	205.4
[M]-	485.05417	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.06090

205.1

[M+Na]+

508.04284

213.3

[M-H]-

484.04634

208.9

[M+NH4]+

503.08744

210.1

[M+K]+

524.01678

205.4

[M+H-H2O]+

468.05088

192.9

[M+HCOO]-

530.05182

213.6

[M+CH3COO]-

544.06747

237.1

[M+Na-2H]-

506.02829

209.4

[M]+

485.05307

205.4

[M]-

485.05417

205.4

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

Nsc329251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe