CID 3068003

6-oxa-3-thia-2,4-diazaoctanoic acid, 4-(2-cyanoethyl)-2-methyl-5-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C18H23N3O5S
SMILES
CCOC(=O)N(CCC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C18H23N3O5S/c1-5-24-17(23)21(11-7-10-19)27-20(4)16(22)25-14-9-6-8-13-12-18(2,3)26-15(13)14/h6,8-9H,5,7,11-12H2,1-4H3
InChIKey
LPUWRSJOVUPXNW-UHFFFAOYSA-N
Compound name
ethyl N-(2-cyanoethyl)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.13583 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14311 196.8
[M+Na]+ 416.12505 204.2
[M-H]- 392.12855 203.0
[M+NH4]+ 411.16965 211.0
[M+K]+ 432.09899 203.5
[M+H-H2O]+ 376.13309 183.8
[M+HCOO]- 438.13403 210.3
[M+CH3COO]- 452.14968 234.6
[M+Na-2H]- 414.11050 196.6
[M]+ 393.13528 200.9
[M]- 393.13638 200.9
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

No patent data available for this compound.