PubChemLite - Schembl23536965 (C21H19ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)N(C)C2COCC3=C2C4=C(C=C(C=C4)Cl)C(=O)N3)F

InChI

InChI=1S/C21H19ClFN3O3/c1-11-7-13(4-6-16(11)23)24-21(28)26(2)18-10-29-9-17-19(18)14-5-3-12(22)8-15(14)20(27)25-17/h3-8,18H,9-10H2,1-2H3,(H,24,28)(H,25,27)

InChIKey

GYPBLEKRVXKBRN-UHFFFAOYSA-N

Compound name

1-(8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-(4-fluoro-3-methylphenyl)-1-methylurea

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]+	416.11718	197.0
[M+Na]+	438.09912	205.5
[M-H]-	414.10262	203.4
[M+NH4]+	433.14372	207.1
[M+K]+	454.07306	200.3
[M+H-H2O]+	398.10716	186.9
[M+HCOO]-	460.10810	208.4
[M+CH3COO]-	474.12375	205.8
[M+Na-2H]-	436.08457	199.5
[M]+	415.10935	198.4
[M]-	415.11045	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.11718

197.0

[M+Na]+

438.09912

205.5

[M-H]-

414.10262

203.4

[M+NH4]+

433.14372

207.1

[M+K]+

454.07306

200.3

[M+H-H2O]+

398.10716

186.9

[M+HCOO]-

460.10810

208.4

[M+CH3COO]-

474.12375

205.8

[M+Na-2H]-

436.08457

199.5

[M]+

415.10935

198.4

[M]-

415.11045

198.4

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

Schembl23536965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe