PubChemLite - 123253-02-1 (C16H15ClN3O7PS2)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)OP3(=O)OCCCO3)C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C16H15ClN3O7PS2/c1-20-13(16(21)19-12-5-2-3-6-18-12)14(27-28(22)25-7-4-8-26-28)15-10(30(20,23)24)9-11(17)29-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,19,21)

InChIKey

PYWHYRLCIYHAEJ-UHFFFAOYSA-N

Compound name

6-chloro-2-methyl-1,1-dioxo-4-[(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]-N-pyridin-2-ylthieno[2,3-e]thiazine-3-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]+	491.98503	188.0
[M+Na]+	513.96697	196.5
[M-H]-	489.97047	196.2
[M+NH4]+	509.01157	198.1
[M+K]+	529.94091	195.7
[M+H-H2O]+	473.97501	180.4
[M+HCOO]-	535.97595	197.4
[M+CH3COO]-	549.99160	229.8
[M+Na-2H]-	511.95242	190.6
[M]+	490.97720	195.5
[M]-	490.97830	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.98503

188.0

[M+Na]+

513.96697

196.5

[M-H]-

489.97047

196.2

[M+NH4]+

509.01157

198.1

[M+K]+

529.94091

195.7

[M+H-H2O]+

473.97501

180.4

[M+HCOO]-

535.97595

197.4

[M+CH3COO]-

549.99160

229.8

[M+Na-2H]-

511.95242

190.6

[M]+

490.97720

195.5

[M]-

490.97830

195.5

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

123253-02-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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