CID 767897

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

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 160.0
[M+Na]+ 308.05632 166.3
[M-H]- 284.05982 164.5
[M+NH4]+ 303.10092 172.4
[M+K]+ 324.03026 164.6
[M+H-H2O]+ 268.06436 153.1
[M+HCOO]- 330.06530 171.2
[M+CH3COO]- 344.08095 192.9
[M+Na-2H]- 306.04177 162.6
[M]+ 285.06655 160.4
[M]- 285.06765 160.4
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