CID 767897

300383-08-8

Structural Information

Molecular Formula
C12H15NO5S
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCOCC2
InChI
InChI=1S/C12H15NO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKey
XWGOGAHEPWTCCH-UHFFFAOYSA-N
Compound name
4-methyl-3-morpholin-4-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
Patents

285.0671 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07438 160.5
[M+Na]+ 308.05632 170.7
[M+NH4]+ 303.10092 166.2
[M+K]+ 324.03026 165.8
[M-H]- 284.05982 162.1
[M+Na-2H]- 306.04177 164.4
[M]+ 285.06655 162.6
[M]- 285.06765 162.6
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