PubChemLite - Schembl5707732 (C23H22ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N2CCS(=O)CC2)NC(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=NC=CS4

InChI

InChI=1S/C23H22ClN3O4S2/c1-15-12-17(27-7-10-33(30)11-8-27)3-4-19(15)26-21(28)14-31-20-5-2-16(24)13-18(20)22(29)23-25-6-9-32-23/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,26,28)

InChIKey

BPGOICUYIIRGIN-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

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]+	504.08132	212.8
[M+Na]+	526.06326	218.9
[M-H]-	502.06676	222.4
[M+NH4]+	521.10786	219.5
[M+K]+	542.03720	211.7
[M+H-H2O]+	486.07130	204.4
[M+HCOO]-	548.07224	216.7
[M+CH3COO]-	562.08789	219.7
[M+Na-2H]-	524.04871	208.2
[M]+	503.07349	216.7
[M]-	503.07459	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.08132

212.8

[M+Na]+

526.06326

218.9

[M-H]-

502.06676

222.4

[M+NH4]+

521.10786

219.5

[M+K]+

542.03720

211.7

[M+H-H2O]+

486.07130

204.4

[M+HCOO]-

548.07224

216.7

[M+CH3COO]-

562.08789

219.7

[M+Na-2H]-

524.04871

208.2

[M]+

503.07349

216.7

[M]-

503.07459

216.7

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

Schembl5707732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe