CID 43098683

2-phenyl-2-(thiomorpholin-4-yl)acetic acid hydrochloride

Structural Information

Molecular Formula
C12H15NO2S
SMILES
C1CSCCN1C(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H15NO2S/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-16-9-7-13/h1-5,11H,6-9H2,(H,14,15)
InChIKey
WGXRXRGHKXSFNQ-UHFFFAOYSA-N
Compound name
2-phenyl-2-thiomorpholin-4-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

237.08235 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.089626 151.8
[M+Na]+ 260.071568 155.6
[M-H]- 236.075074 154.7
[M+NH4]+ 255.116173 167.1
[M+K]+ 276.045508 152.4
[M+H-H2O]+ 220.079610 144.4
[M+HCOO]- 282.080551 163.3
[M+CH3COO]- 296.096201 185.8
[M+Na-2H]- 258.057016 152.5
[M]+ 237.08180142 147.8
[M]- 237.08289858 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe