CID 487037

Methyl 3-oxo-3-[[3-(p-tolylsulfonyl)-2-thienyl]amino]propanoate

Structural Information

Molecular Formula
C15H15NO5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(SC=C2)NC(=O)CC(=O)OC
InChI
InChI=1S/C15H15NO5S2/c1-10-3-5-11(6-4-10)23(19,20)12-7-8-22-15(12)16-13(17)9-14(18)21-2/h3-8H,9H2,1-2H3,(H,16,17)
InChIKey
NAJYGABDHDXSMV-UHFFFAOYSA-N
Compound name
methyl 3-[[3-(4-methylphenyl)sulfonylthiophen-2-yl]amino]-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.03915 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04643 181.3
[M+Na]+ 376.02837 188.4
[M-H]- 352.03187 187.9
[M+NH4]+ 371.07297 196.0
[M+K]+ 392.00231 184.1
[M+H-H2O]+ 336.03641 174.7
[M+HCOO]- 398.03735 194.3
[M+CH3COO]- 412.05300 208.1
[M+Na-2H]- 374.01382 180.7
[M]+ 353.03860 187.1
[M]- 353.03970 187.1
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.