CID 299248

2-dibenzothiophenebutanoic acid

Structural Information

Molecular Formula

C₁₆H₁₄O₂S

SMILES

C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)CCCC(=O)O

InChI

InChI=1S/C16H14O2S/c17-16(18)7-3-4-11-8-9-15-13(10-11)12-5-1-2-6-14(12)19-15/h1-2,5-6,8-10H,3-4,7H2,(H,17,18)

InChIKey

FMTLTRCPMNZQGB-UHFFFAOYSA-N

Compound name

4-dibenzothiophen-2-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 270.07144 Da
Monoisotopic Mass: 4.5
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]+	271.07872	158.7
[M+Na]+	293.06066	172.5
[M+NH4]+	288.10526	168.6
[M+K]+	309.03460	164.1
[M-H]-	269.06416	161.9
[M+Na-2H]-	291.04611	164.6
[M]+	270.07089	162.2
[M]-	270.07199	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe