CID 40465411

4-(thiomorpholin-4-ylmethyl)benzoic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08963 151.6
[M+Na]+ 260.07157 156.6
[M-H]- 236.07507 154.8
[M+NH4]+ 255.11617 167.3
[M+K]+ 276.04551 152.9
[M+H-H2O]+ 220.07961 144.3
[M+HCOO]- 282.08055 164.1
[M+CH3COO]- 296.09620 186.1
[M+Na-2H]- 258.05702 152.7
[M]+ 237.08180 148.6
[M]- 237.08290 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe