123252-98-2 (C18H16ClN3O7S2)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)OC(=O)CCC(=O)OC)C(=O)NC3=CC=CC=N3

InChI

InChI=1S/C18H16ClN3O7S2/c1-22-15(18(25)21-12-5-3-4-8-20-12)16(29-14(24)7-6-13(23)28-2)17-10(31(22,26)27)9-11(19)30-17/h3-5,8-9H,6-7H2,1-2H3,(H,20,21,25)

InChIKey

LNHOLXKFXQSWDT-UHFFFAOYSA-N

Compound name

4-O-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 1-O-methyl butanedioate

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]+	486.019076	200.0
[M+Na]+	508.001018	208.3
[M-H]-	484.004524	205.3
[M+NH4]+	503.045623	210.7
[M+K]+	523.974958	204.0
[M+H-H2O]+	468.009060	195.1
[M+HCOO]-	530.010001	204.9
[M+CH3COO]-	544.025651	230.6
[M+Na-2H]-	505.986466	200.6
[M]+	485.01125142	211.3
[M]-	485.01234858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.019076

200.0

[M+Na]+

508.001018

208.3

[M-H]-

484.004524

205.3

[M+NH4]+

503.045623

210.7

[M+K]+

523.974958

204.0

[M+H-H2O]+

468.009060

195.1

[M+HCOO]-

530.010001

204.9

[M+CH3COO]-

544.025651

230.6

[M+Na-2H]-

505.986466

200.6

[M]+

485.01125142

211.3

[M]-

485.01234858

211.3

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

123252-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe