CID 16778454

4-ethyl-3-(morpholine-4-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C13H17NO5S
SMILES
CCC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCOCC2
InChI
InChI=1S/C13H17NO5S/c1-2-10-3-4-11(13(15)16)9-12(10)20(17,18)14-5-7-19-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKey
CMDMTXRBPVOHIL-UHFFFAOYSA-N
Compound name
4-ethyl-3-morpholin-4-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08273 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09001 164.4
[M+Na]+ 322.07195 170.3
[M-H]- 298.07545 168.7
[M+NH4]+ 317.11655 176.3
[M+K]+ 338.04589 168.3
[M+H-H2O]+ 282.07999 157.3
[M+HCOO]- 344.08093 175.2
[M+CH3COO]- 358.09658 195.9
[M+Na-2H]- 320.05740 166.6
[M]+ 299.08218 165.1
[M]- 299.08328 165.1
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

No patent data available for this compound.