PubChemLite - Schembl23536964 (C21H19F2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19F2N3O3/c1-11-7-13(4-6-16(11)23)24-21(28)26(2)18-10-29-9-17-19(18)15-8-12(22)3-5-14(15)20(27)25-17/h3-8,18H,9-10H2,1-2H3,(H,24,28)(H,25,27)

InChIKey

KQEMJBHTJRTDPB-UHFFFAOYSA-N

Compound name

3-(4-fluoro-3-methylphenyl)-1-(9-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-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]+	400.14671	194.3
[M+Na]+	422.12865	202.1
[M-H]-	398.13215	199.5
[M+NH4]+	417.17325	204.0
[M+K]+	438.10259	197.7
[M+H-H2O]+	382.13669	182.4
[M+HCOO]-	444.13763	209.0
[M+CH3COO]-	458.15328	202.8
[M+Na-2H]-	420.11410	196.5
[M]+	399.13888	192.0
[M]-	399.13998	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.14671

194.3

[M+Na]+

422.12865

202.1

[M-H]-

398.13215

199.5

[M+NH4]+

417.17325

204.0

[M+K]+

438.10259

197.7

[M+H-H2O]+

382.13669

182.4

[M+HCOO]-

444.13763

209.0

[M+CH3COO]-

458.15328

202.8

[M+Na-2H]-

420.11410

196.5

[M]+

399.13888

192.0

[M]-

399.13998

192.0

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

Schembl23536964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe