CID 3067962

82560-33-6

Structural Information

Molecular Formula
C19H26N2O6S
SMILES
CCC(=O)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H26N2O6S/c1-6-15(22)21(12-16(23)25-7-2)28-20(5)18(24)26-14-10-8-9-13-11-19(3,4)27-17(13)14/h8-10H,6-7,11-12H2,1-5H3
InChIKey
MICQOQFCKSYYML-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

410.15115 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15843 197.5
[M+Na]+ 433.14037 201.3
[M-H]- 409.14387 204.3
[M+NH4]+ 428.18497 212.5
[M+K]+ 449.11431 203.4
[M+H-H2O]+ 393.14841 191.4
[M+HCOO]- 455.14935 213.3
[M+CH3COO]- 469.16500 231.2
[M+Na-2H]- 431.12582 196.6
[M]+ 410.15060 208.5
[M]- 410.15170 208.5
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