CID 16771123

2-iodo-5-(morpholine-4-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C11H12INO5S
SMILES
C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)I)C(=O)O
InChI
InChI=1S/C11H12INO5S/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
GVMXSHXUDXYPLX-UHFFFAOYSA-N
Compound name
2-iodo-5-morpholin-4-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.9481 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.95538 172.0
[M+Na]+ 419.93732 171.3
[M-H]- 395.94082 169.2
[M+NH4]+ 414.98192 179.5
[M+K]+ 435.91126 175.3
[M+H-H2O]+ 379.94536 161.3
[M+HCOO]- 441.94630 178.6
[M+CH3COO]- 455.96195 200.6
[M+Na-2H]- 417.92277 162.7
[M]+ 396.94755 169.2
[M]- 396.94865 169.2
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

No patent data available for this compound.