CID 19909437

Schembl9332878

Structural Information

Molecular Formula

C₁₁H₇NO₄S₂

SMILES

C1=CC=C2C(=C1)C(=CC3=C2OC(=S)N3)S(=O)(=O)O

InChI

InChI=1S/C11H7NO4S2/c13-18(14,15)9-5-8-10(16-11(17)12-8)7-4-2-1-3-6(7)9/h1-5H,(H,12,17)(H,13,14,15)

InChIKey

KTYQWMUNJOZPBA-UHFFFAOYSA-N

Compound name

2-sulfanylidene-3H-benzo[g][1,3]benzoxazole-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 280.98166 Da
Monoisotopic Mass: 1.7
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]+	281.988936	155.8
[M+Na]+	303.970878	169.1
[M-H]-	279.974384	159.3
[M+NH4]+	299.015483	173.1
[M+K]+	319.944818	163.7
[M+H-H2O]+	263.978920	152.3
[M+HCOO]-	325.979861	166.2
[M+CH3COO]-	339.995511	168.5
[M+Na-2H]-	301.956326	162.3
[M]+	280.98111142	161.6
[M]-	280.98220858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe