CID 2360199

379255-57-9

Structural Information

Molecular Formula
C15H15NO5S
SMILES
CN(C1=CC=CC=C1OC)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H15NO5S/c1-16(13-5-3-4-6-14(13)21-2)22(19,20)12-9-7-11(8-10-12)15(17)18/h3-10H,1-2H3,(H,17,18)
InChIKey
WHFXZFJUARIBKP-UHFFFAOYSA-N
Compound name
4-[(2-methoxyphenyl)-methylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

321.0671 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07438 169.7
[M+Na]+ 344.05632 176.6
[M-H]- 320.05982 176.8
[M+NH4]+ 339.10092 183.6
[M+K]+ 360.03026 174.2
[M+H-H2O]+ 304.06436 162.0
[M+HCOO]- 366.06530 187.5
[M+CH3COO]- 380.08095 206.2
[M+Na-2H]- 342.04177 172.7
[M]+ 321.06655 174.6
[M]- 321.06765 174.6
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