PubChemLite - Schembl23537126 (C21H22ClF4N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1CCCC2=C1C(=CC(=O)N2)C(F)(F)F)C(=O)NC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C21H22ClF4N3O2/c1-11(2)10-29(20(31)27-12-6-7-15(23)14(22)8-12)17-5-3-4-16-19(17)13(21(24,25)26)9-18(30)28-16/h6-9,11,17H,3-5,10H2,1-2H3,(H,27,31)(H,28,30)

InChIKey

HQWTUWKTKWTPBX-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-5-yl]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]+	460.14095	203.9
[M+Na]+	482.12289	210.7
[M-H]-	458.12639	204.4
[M+NH4]+	477.16749	212.5
[M+K]+	498.09683	203.9
[M+H-H2O]+	442.13093	192.3
[M+HCOO]-	504.13187	210.8
[M+CH3COO]-	518.14752	237.9
[M+Na-2H]-	480.10834	201.7
[M]+	459.13312	199.6
[M]-	459.13422	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.14095

203.9

[M+Na]+

482.12289

210.7

[M-H]-

458.12639

204.4

[M+NH4]+

477.16749

212.5

[M+K]+

498.09683

203.9

[M+H-H2O]+

442.13093

192.3

[M+HCOO]-

504.13187

210.8

[M+CH3COO]-

518.14752

237.9

[M+Na-2H]-

480.10834

201.7

[M]+

459.13312

199.6

[M]-

459.13422

199.6

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

Schembl23537126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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