PubChemLite - Mk-0536 (C21H23ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)N(C)C

InChI

InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3

InChIKey

HFCJYZIWLQSWGP-UHFFFAOYSA-N

Compound name

6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

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]+	436.14338	199.3
[M+Na]+	458.12532	208.7
[M-H]-	434.12882	203.5
[M+NH4]+	453.16992	208.4
[M+K]+	474.09926	203.6
[M+H-H2O]+	418.13336	189.9
[M+HCOO]-	480.13430	209.1
[M+CH3COO]-	494.14995	236.2
[M+Na-2H]-	456.11077	195.8
[M]+	435.13555	203.4
[M]-	435.13665	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.14338

199.3

[M+Na]+

458.12532

208.7

[M-H]-

434.12882

203.5

[M+NH4]+

453.16992

208.4

[M+K]+

474.09926

203.6

[M+H-H2O]+

418.13336

189.9

[M+HCOO]-

480.13430

209.1

[M+CH3COO]-

494.14995

236.2

[M+Na-2H]-

456.11077

195.8

[M]+

435.13555

203.4

[M]-

435.13665

203.4

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

Mk-0536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe