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 196.4
[M+Na]+ 429.05492 199.0
[M-H]- 405.05842 201.8
[M+NH4]+ 424.09952 207.9
[M+K]+ 445.02886 195.4
[M+H-H2O]+ 389.06296 188.5
[M+HCOO]- 451.06390 207.6
[M+CH3COO]- 465.07955 221.5
[M+Na-2H]- 427.04037 192.4
[M]+ 406.06515 200.6
[M]- 406.06625 200.6
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

patents stripe