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]+ 238.089626 151.6
[M+Na]+ 260.071568 156.6
[M-H]- 236.075074 154.8
[M+NH4]+ 255.116173 167.3
[M+K]+ 276.045508 152.9
[M+H-H2O]+ 220.079610 144.3
[M+HCOO]- 282.080551 164.1
[M+CH3COO]- 296.096201 186.1
[M+Na-2H]- 258.057016 152.7
[M]+ 237.08180142 148.6
[M]- 237.08289858 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