CID 2512653

790271-10-2

Structural Information

Molecular Formula
C13H18N2O5S
SMILES
CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)C(=O)O
InChI
InChI=1S/C13H18N2O5S/c1-14(2)21(18,19)10-3-4-12(11(9-10)13(16)17)15-5-7-20-8-6-15/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKey
LPWUQSGBMUBVDX-UHFFFAOYSA-N
Compound name
5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

314.09363 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10091 167.8
[M+Na]+ 337.08285 172.8
[M-H]- 313.08635 173.3
[M+NH4]+ 332.12745 179.2
[M+K]+ 353.05679 172.1
[M+H-H2O]+ 297.09089 160.1
[M+HCOO]- 359.09183 180.0
[M+CH3COO]- 373.10748 204.4
[M+Na-2H]- 335.06830 170.0
[M]+ 314.09308 169.0
[M]- 314.09418 169.0
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