CID 40465411

414892-27-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₂S

SMILES

C1CSCCN1CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H15NO2S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)

InChIKey

XCTGGLXVGSAEIA-UHFFFAOYSA-N

Compound name

4-(thiomorpholin-4-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 237.08235 Da
Monoisotopic Mass: -0.6
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]+	238.08963	151.4
[M+Na]+	260.07157	162.8
[M+NH4]+	255.11617	159.8
[M+K]+	276.04551	154.7
[M-H]-	236.07507	154.4
[M+Na-2H]-	258.05702	157.7
[M]+	237.08180	154.2
[M]-	237.08290	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe