11c-mk-3168 (C21H21ClN4OS)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@H]1C[C@@H]1C2=CC=C(C=C2)C3=C(N(C=N3)[11CH3])SC4=NC=C(C=C4)Cl

InChI

InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1/i3-1

InChIKey

WRBFPGYDKJBYBI-LGNYVVAJSA-N

Compound name

trans-(1S,2S)-2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-(111C)methylimidazol-4-yl]phenyl]-N,N-dimethylcyclopropane-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]+	412.13118	193.8
[M+Na]+	434.11312	204.4
[M-H]-	410.11662	204.6
[M+NH4]+	429.15772	199.6
[M+K]+	450.08706	196.7
[M+H-H2O]+	394.12116	184.4
[M+HCOO]-	456.12210	206.4
[M+CH3COO]-	470.13775	203.4
[M+Na-2H]-	432.09857	190.6
[M]+	411.12335	202.4
[M]-	411.12445	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13118

193.8

[M+Na]+

434.11312

204.4

[M-H]-

410.11662

204.6

[M+NH4]+

429.15772

199.6

[M+K]+

450.08706

196.7

[M+H-H2O]+

394.12116

184.4

[M+HCOO]-

456.12210

206.4

[M+CH3COO]-

470.13775

203.4

[M+Na-2H]-

432.09857

190.6

[M]+

411.12335

202.4

[M]-

411.12445

202.4

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

11c-mk-3168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe