CID 3069514

84856-27-9

Structural Information

Molecular Formula
C18H18N2O5S2
SMILES
CC(C(=O)NCC(=O)OC1=CC=C(C=C1)NC(=O)C)SC(=O)C2=CC=CS2
InChI
InChI=1S/C18H18N2O5S2/c1-11(27-18(24)15-4-3-9-26-15)17(23)19-10-16(22)25-14-7-5-13(6-8-14)20-12(2)21/h3-9,11H,10H2,1-2H3,(H,19,23)(H,20,21)
InChIKey
LWKQXPGHHVOJAV-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.0657 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07298 190.7
[M+Na]+ 429.05492 195.9
[M+NH4]+ 424.09952 195.0
[M+K]+ 445.02886 191.3
[M-H]- 405.05842 191.7
[M+Na-2H]- 427.04037 193.6
[M]+ 406.06515 192.0
[M]- 406.06625 192.0
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.