CID 3067967

82560-39-2

Structural Information

Molecular Formula
C19H25N3O5S
SMILES
CCOC(=O)CN(CCC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H25N3O5S/c1-5-25-16(23)13-22(11-7-10-20)28-21(4)18(24)26-15-9-6-8-14-12-19(2,3)27-17(14)15/h6,8-9H,5,7,11-13H2,1-4H3
InChIKey
ZXTLREMBJKVSBZ-UHFFFAOYSA-N
Compound name
ethyl 2-[2-cyanoethyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.1515 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15878 200.3
[M+Na]+ 430.14072 207.1
[M-H]- 406.14422 206.2
[M+NH4]+ 425.18532 213.9
[M+K]+ 446.11466 206.2
[M+H-H2O]+ 390.14876 187.1
[M+HCOO]- 452.14970 213.4
[M+CH3COO]- 466.16535 237.7
[M+Na-2H]- 428.12617 199.7
[M]+ 407.15095 204.8
[M]- 407.15205 204.8
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.