CID 3067978

82560-52-9

Structural Information

Molecular Formula
C23H28N2O5S
SMILES
CCOC(=O)CN(C1=CC=CC(=C1)C)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C23H28N2O5S/c1-6-28-20(26)15-25(18-11-7-9-16(2)13-18)31-24(5)22(27)29-19-12-8-10-17-14-23(3,4)30-21(17)19/h7-13H,6,14-15H2,1-5H3
InChIKey
MOZYTPCYPCADDL-UHFFFAOYSA-N
Compound name
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-3-methylanilino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1719 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.179176 208.0
[M+Na]+ 467.161118 212.5
[M-H]- 443.164624 218.2
[M+NH4]+ 462.205723 221.6
[M+K]+ 483.135058 213.0
[M+H-H2O]+ 427.169160 200.4
[M+HCOO]- 489.170101 224.7
[M+CH3COO]- 503.185751 238.4
[M+Na-2H]- 465.146566 207.4
[M]+ 444.17135142 218.2
[M]- 444.17244858 218.2
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.