CID 767913

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

Structural Information

Molecular Formula
C12H15NO6S
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCOCC2
InChI
InChI=1S/C12H15NO6S/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKey
CIMGPVLMSMHBMD-UHFFFAOYSA-N
Compound name
4-methoxy-3-morpholin-4-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

301.062 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06928 162.7
[M+Na]+ 324.05122 168.7
[M-H]- 300.05472 167.1
[M+NH4]+ 319.09582 174.3
[M+K]+ 340.02516 167.7
[M+H-H2O]+ 284.05926 155.5
[M+HCOO]- 346.06020 174.1
[M+CH3COO]- 360.07585 195.2
[M+Na-2H]- 322.03667 165.7
[M]+ 301.06145 164.5
[M]- 301.06255 164.5
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