CID 16049859

Chembl219823

Structural Information

Molecular Formula

C₁₄H₁₁NO₃S

SMILES

CC1=C(N(C2=C(S1)C(=O)C3=CC=CC=C3C2=O)C)O

InChI

InChI=1S/C14H11NO3S/c1-7-14(18)15(2)10-11(16)8-5-3-4-6-9(8)12(17)13(10)19-7/h3-6,18H,1-2H3

InChIKey

YPZNTRCMHDEZFN-UHFFFAOYSA-N

Compound name

3-hydroxy-2,4-dimethylbenzo[g][1,4]benzothiazine-5,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 273.04596 Da
Monoisotopic Mass: 2.5
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]+	274.053236	154.9
[M+Na]+	296.035178	169.2
[M-H]-	272.038684	159.8
[M+NH4]+	291.079783	173.0
[M+K]+	312.009118	163.4
[M+H-H2O]+	256.043220	148.6
[M+HCOO]-	318.044161	171.8
[M+CH3COO]-	332.059811	168.6
[M+Na-2H]-	294.020626	160.7
[M]+	273.04541142	161.9
[M]-	273.04650858	161.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.