CID 3067998

82560-77-8

Structural Information

Molecular Formula
C18H23ClN2O6S
SMILES
CCOC(=O)CN(C(=O)CCl)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C18H23ClN2O6S/c1-5-25-15(23)11-21(14(22)10-19)28-20(4)17(24)26-13-8-6-7-12-9-18(2,3)27-16(12)13/h6-8H,5,9-11H2,1-4H3
InChIKey
ZDABVQJKIKPGMA-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)-[(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

430.09653 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10381 198.3
[M+Na]+ 453.08575 203.2
[M-H]- 429.08925 205.6
[M+NH4]+ 448.13035 213.5
[M+K]+ 469.05969 203.8
[M+H-H2O]+ 413.09379 193.6
[M+HCOO]- 475.09473 210.2
[M+CH3COO]- 489.11038 231.7
[M+Na-2H]- 451.07120 197.7
[M]+ 430.09598 211.2
[M]- 430.09708 211.2
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.