CID 3067971

82560-44-9

Structural Information

Molecular Formula
C17H24N2O5S
SMILES
CCOC(=O)CN(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C17H24N2O5S/c1-6-22-14(20)11-18(4)25-19(5)16(21)23-13-9-7-8-12-10-17(2,3)24-15(12)13/h7-9H,6,10-11H2,1-5H3
InChIKey
SLWMSLOKPHTANY-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-methylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

368.1406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14788 186.7
[M+Na]+ 391.12982 191.6
[M-H]- 367.13332 193.8
[M+NH4]+ 386.17442 203.6
[M+K]+ 407.10376 193.4
[M+H-H2O]+ 351.13786 180.6
[M+HCOO]- 413.13880 203.8
[M+CH3COO]- 427.15445 223.7
[M+Na-2H]- 389.11527 187.2
[M]+ 368.14005 196.9
[M]- 368.14115 196.9
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