CID 2821350

175203-21-1

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S₂

SMILES

C1=CC=C(C=C1)S(=O)(=O)CCSC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C14H13NO4S2/c16-14(17)12-7-4-8-15-13(12)20-9-10-21(18,19)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)

InChIKey

LYXDTDBDUWKOQF-UHFFFAOYSA-N

Compound name

2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 323.0286 Da
Monoisotopic Mass: 2.2
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]+	324.03588	170.3
[M+Na]+	346.01782	177.7
[M-H]-	322.02132	173.9
[M+NH4]+	341.06242	182.5
[M+K]+	361.99176	171.6
[M+H-H2O]+	306.02586	162.9
[M+HCOO]-	368.02680	180.1
[M+CH3COO]-	382.04245	198.6
[M+Na-2H]-	344.00327	172.6
[M]+	323.02805	173.6
[M]-	323.02915	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe