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]+ 370.077746 185.0
[M+Na]+ 392.059688 190.7
[M-H]- 368.063194 189.9
[M+NH4]+ 387.104293 198.3
[M+K]+ 408.033628 186.0
[M+H-H2O]+ 352.067730 178.4
[M+HCOO]- 414.068671 196.1
[M+CH3COO]- 428.084321 210.1
[M+Na-2H]- 390.045136 183.8
[M]+ 369.06992142 190.1
[M]- 369.07101858 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.