CID 257476

299181-75-2

Structural Information

Molecular Formula

C₁₁H₁₃NO₅S

SMILES

C1COCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C11H13NO5S/c13-11(14)9-2-1-3-10(8-9)18(15,16)12-4-6-17-7-5-12/h1-3,8H,4-7H2,(H,13,14)

InChIKey

LYGWBPDKDLWHHB-UHFFFAOYSA-N

Compound name

3-morpholin-4-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 143
Patents: 271.05145 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.05873	155.8
[M+Na]+	294.04067	161.7
[M-H]-	270.04417	160.1
[M+NH4]+	289.08527	168.6
[M+K]+	310.01461	160.2
[M+H-H2O]+	254.04871	148.9
[M+HCOO]-	316.04965	167.4
[M+CH3COO]-	330.06530	188.6
[M+Na-2H]-	292.02612	159.6
[M]+	271.05090	155.4
[M]-	271.05200	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe