CID 154699945

Ns00117663

Structural Information

Molecular Formula
C16H19NO5S2
SMILES
CC1=C(SC=C1)C2=CC=C(C=C2)C(C)C(=O)ONCCS(=O)(=O)O
InChI
InChI=1S/C16H19NO5S2/c1-11-7-9-23-15(11)14-5-3-13(4-6-14)12(2)16(18)22-17-8-10-24(19,20)21/h3-7,9,12,17H,8,10H2,1-2H3,(H,19,20,21)
InChIKey
SCEQSTKTVDFSQK-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-methylthiophen-2-yl)phenyl]propanoyloxyamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.07047 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07775 185.0
[M+Na]+ 392.05969 190.7
[M-H]- 368.06319 189.9
[M+NH4]+ 387.10429 198.3
[M+K]+ 408.03363 186.0
[M+H-H2O]+ 352.06773 178.4
[M+HCOO]- 414.06867 196.1
[M+CH3COO]- 428.08432 210.1
[M+Na-2H]- 390.04514 183.8
[M]+ 369.06992 190.1
[M]- 369.07102 190.1
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.