CID 132451886

Pstc

Structural Information

Molecular Formula

C₁₅H₈F₃NO₄S

SMILES

C1=CC(=C2C=C(C(=O)OC2=C1)S(=O)(=O)C3=CN=CC=C3)C(F)(F)F

InChI

InChI=1S/C15H8F3NO4S/c16-15(17,18)11-4-1-5-12-10(11)7-13(14(20)23-12)24(21,22)9-3-2-6-19-8-9/h1-8H

InChIKey

AQWSFUIGRSMCST-UHFFFAOYSA-N

Compound name

3-pyridin-3-ylsulfonyl-5-(trifluoromethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1897
Patents: 355.0126 Da
Monoisotopic Mass: 2.7
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]+	356.01988	174.0
[M+Na]+	378.00182	185.8
[M-H]-	354.00532	178.1
[M+NH4]+	373.04642	185.7
[M+K]+	393.97576	181.4
[M+H-H2O]+	338.00986	163.7
[M+HCOO]-	400.01080	185.7
[M+CH3COO]-	414.02645	207.2
[M+Na-2H]-	375.98727	180.8
[M]+	355.01205	175.8
[M]-	355.01315	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe