CID 3057215

73986-62-6

Structural Information

Molecular Formula

C₁₅H₁₃NO₄S

SMILES

CCN1C2=CC=CC=C2S(=O)(=O)C3=C(C=CC=C31)C(=O)O

InChI

InChI=1S/C15H13NO4S/c1-2-16-11-7-3-4-9-13(11)21(19,20)14-10(15(17)18)6-5-8-12(14)16/h3-9H,2H2,1H3,(H,17,18)

InChIKey

HMTPZIAQPWIBKV-UHFFFAOYSA-N

Compound name

10-ethyl-5,5-dioxophenothiazine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.05652 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	304.063796	162.8
[M+Na]+	326.045738	173.4
[M-H]-	302.049244	166.0
[M+NH4]+	321.090343	180.6
[M+K]+	342.019678	168.6
[M+H-H2O]+	286.053780	156.4
[M+HCOO]-	348.054721	175.8
[M+CH3COO]-	362.070371	200.1
[M+Na-2H]-	324.031186	168.4
[M]+	303.05597142	167.1
[M]-	303.05706858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.