CID 14950938

26638-53-9

Structural Information

Molecular Formula

C₁₄H₁₀ClNO₃S

SMILES

CN1C2=CC=CC=C2C(=O)C3=C(S1(=O)=O)C=C(C=C3)Cl

InChI

InChI=1S/C14H10ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8H,1H3

InChIKey

RGOFXWXKWORKIP-UHFFFAOYSA-N

Compound name

3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 307.007 Da
Monoisotopic Mass: 2.8
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]+	308.01428	160.0
[M+Na]+	329.99622	174.0
[M+NH4]+	325.04082	169.4
[M+K]+	345.97016	164.3
[M-H]-	305.99972	162.3
[M+Na-2H]-	327.98167	167.1
[M]+	307.00645	163.7
[M]-	307.00755	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe