CID 737347

168890-59-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe