CID 2415272

3-[n-(4-methoxyphenyl)3-chlorobenzenesulfonamido]propanoic acid

Structural Information

Molecular Formula
C16H16ClNO5S
SMILES
COC1=CC=C(C=C1)N(CCC(=O)O)S(=O)(=O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C16H16ClNO5S/c1-23-14-7-5-13(6-8-14)18(10-9-16(19)20)24(21,22)15-4-2-3-12(17)11-15/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKey
LGJFDSGDQCZRPF-UHFFFAOYSA-N
Compound name
3-(N-(3-chlorophenyl)sulfonyl-4-methoxyanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

369.04376 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05104 179.0
[M+Na]+ 392.03298 186.2
[M-H]- 368.03648 186.1
[M+NH4]+ 387.07758 192.0
[M+K]+ 408.00692 182.1
[M+H-H2O]+ 352.04102 172.2
[M+HCOO]- 414.04196 192.1
[M+CH3COO]- 428.05761 212.7
[M+Na-2H]- 390.01843 181.4
[M]+ 369.04321 186.6
[M]- 369.04431 186.6
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

No patent data available for this compound.