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

0
Patents

283.08783 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 162.0
[M+Na]+ 306.077048 166.3
[M-H]- 282.080554 165.7
[M+NH4]+ 301.121653 174.2
[M+K]+ 322.050988 164.3
[M+H-H2O]+ 266.085090 154.2
[M+HCOO]- 328.086031 172.9
[M+CH3COO]- 342.101681 193.6
[M+Na-2H]- 304.062496 162.4
[M]+ 283.08728142 161.4
[M]- 283.08837858 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