CID 3067963

82560-34-7

Structural Information

Molecular Formula
C19H26N2O7S
SMILES
CCOC(=O)CN(C(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H26N2O7S/c1-6-25-15(22)12-21(18(24)26-7-2)29-20(5)17(23)27-14-10-8-9-13-11-19(3,4)28-16(13)14/h8-10H,6-7,11-12H2,1-5H3
InChIKey
WVGJMLNROJKXCD-UHFFFAOYSA-N
Compound name
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-ethoxycarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

426.14606 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15334 200.0
[M+Na]+ 449.13528 203.5
[M-H]- 425.13878 206.7
[M+NH4]+ 444.17988 214.2
[M+K]+ 465.10922 206.3
[M+H-H2O]+ 409.14332 193.8
[M+HCOO]- 471.14426 216.0
[M+CH3COO]- 485.15991 232.7
[M+Na-2H]- 447.12073 199.5
[M]+ 426.14551 212.3
[M]- 426.14661 212.3
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