CID 2910258

312532-21-1

Structural Information

Molecular Formula
C13H17NO5S
SMILES
CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKey
SHIDBEVAWHWDFA-UHFFFAOYSA-N
Compound name
3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

299.08273 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.090006 164.1
[M+Na]+ 322.071948 170.8
[M-H]- 298.075454 168.7
[M+NH4]+ 317.116553 176.2
[M+K]+ 338.045888 168.9
[M+H-H2O]+ 282.079990 157.2
[M+HCOO]- 344.080931 174.8
[M+CH3COO]- 358.096581 197.2
[M+Na-2H]- 320.057396 165.6
[M]+ 299.08218142 165.2
[M]- 299.08327858 165.2
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