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 162.0
[M+Na]+ 306.07705 166.3
[M-H]- 282.08055 165.7
[M+NH4]+ 301.12165 174.2
[M+K]+ 322.05099 164.3
[M+H-H2O]+ 266.08509 154.2
[M+HCOO]- 328.08603 172.9
[M+CH3COO]- 342.10168 193.6
[M+Na-2H]- 304.06250 162.4
[M]+ 283.08728 161.4
[M]- 283.08838 161.4
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