PubChemLite - Rwj-22108 (C27H30ClFN2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CCCCS2(=O)=O)C3=C(C=CC=C3Cl)F)C(=O)OCCN(C)CC4=CC=CC=C4

InChI

InChI=1S/C27H30ClFN2O4S/c1-18-23(27(32)35-15-14-31(2)17-19-9-4-3-5-10-19)25(24-20(28)11-8-12-21(24)29)26-22(30-18)13-6-7-16-36(26,33)34/h3-5,8-12,25,30H,6-7,13-17H2,1-2H3

InChIKey

AHYGPFWAZFOLSI-UHFFFAOYSA-N

Compound name

2-[benzyl(methyl)amino]ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate

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]+	533.16718	217.9
[M+Na]+	555.14912	228.1
[M+NH4]+	550.19372	224.0
[M+K]+	571.12306	218.4
[M-H]-	531.15262	221.3
[M+Na-2H]-	553.13457	224.3
[M]+	532.15935	221.0
[M]-	532.16045	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.16718

217.9

[M+Na]+

555.14912

228.1

[M+NH4]+

550.19372

224.0

[M+K]+

571.12306

218.4

[M-H]-

531.15262

221.3

[M+Na-2H]-

553.13457

224.3

[M]+

532.15935

221.0

[M]-

532.16045

221.0

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

Rwj-22108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe