CID 3067994

82560-73-4

Structural Information

Molecular Formula
C19H27N3O3S
SMILES
CCCCN(CCC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H27N3O3S/c1-5-6-12-22(13-8-11-20)26-21(4)18(23)24-16-10-7-9-15-14-19(2,3)25-17(15)16/h7,9-10H,5-6,8,12-14H2,1-4H3
InChIKey
WMXSGNRRHHOKST-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[butyl(2-cyanoethyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

377.1773 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18458 194.3
[M+Na]+ 400.16652 201.8
[M-H]- 376.17002 200.3
[M+NH4]+ 395.21112 209.4
[M+K]+ 416.14046 199.6
[M+H-H2O]+ 360.17456 181.0
[M+HCOO]- 422.17550 208.0
[M+CH3COO]- 436.19115 234.5
[M+Na-2H]- 398.15197 194.1
[M]+ 377.17675 197.5
[M]- 377.17785 197.5
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