PubChemLite - Schembl23536978 (C20H20ClF4N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)NC(=O)C=C2C(F)(F)F)N(CCCO)C(=O)NC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C20H20ClF4N3O3/c21-13-9-11(5-6-14(13)22)26-19(31)28(7-2-8-29)16-4-1-3-15-18(16)12(20(23,24)25)10-17(30)27-15/h5-6,9-10,16,29H,1-4,7-8H2,(H,26,31)(H,27,30)

InChIKey

BAKGRTCBOOOOPO-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-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]+	462.12023	201.9
[M+Na]+	484.10217	208.9
[M-H]-	460.10567	201.2
[M+NH4]+	479.14677	209.8
[M+K]+	500.07611	201.7
[M+H-H2O]+	444.11021	190.5
[M+HCOO]-	506.11115	208.9
[M+CH3COO]-	520.12680	234.2
[M+Na-2H]-	482.08762	201.3
[M]+	461.11240	197.5
[M]-	461.11350	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.12023

201.9

[M+Na]+

484.10217

208.9

[M-H]-

460.10567

201.2

[M+NH4]+

479.14677

209.8

[M+K]+

500.07611

201.7

[M+H-H2O]+

444.11021

190.5

[M+HCOO]-

506.11115

208.9

[M+CH3COO]-

520.12680

234.2

[M+Na-2H]-

482.08762

201.3

[M]+

461.11240

197.5

[M]-

461.11350

197.5

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

Schembl23536978

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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