CID 3042244

2-((2-(4-morpholinyl)ethyl)sulfinyl)benzoic acid hydrochloride

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1COCCN1CCS(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H17NO4S/c15-13(16)11-3-1-2-4-12(11)19(17)10-7-14-5-8-18-9-6-14/h1-4H,5-10H2,(H,15,16)
InChIKey
DTMDXGBLTDSCMY-UHFFFAOYSA-N
Compound name
2-(2-morpholin-4-ylethylsulfinyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

283.08783 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 161.5
[M+Na]+ 306.07705 171.6
[M+NH4]+ 301.12165 168.0
[M+K]+ 322.05099 165.4
[M-H]- 282.08055 164.2
[M+Na-2H]- 304.06250 165.6
[M]+ 283.08728 163.9
[M]- 283.08838 163.9
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