CID 213534

26638-56-2

Structural Information

Molecular Formula

C₁₄H₁₃NO₃S

SMILES

CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O

InChI

InChI=1S/C14H13NO3S/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18/h2-9,14,16H,1H3

InChIKey

UOFSLQBECAIORT-UHFFFAOYSA-N

Compound name

6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 275.0616 Da
Monoisotopic Mass: 1.5
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]+	276.068876	158.1
[M+Na]+	298.050818	167.6
[M-H]-	274.054324	162.8
[M+NH4]+	293.095423	176.1
[M+K]+	314.024758	167.0
[M+H-H2O]+	258.058860	152.9
[M+HCOO]-	320.059801	171.8
[M+CH3COO]-	334.075451	169.7
[M+Na-2H]-	296.036266	163.8
[M]+	275.06105142	158.4
[M]-	275.06214858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe