CID 3067995

82560-74-5

Structural Information

Molecular Formula
C19H27N3O3S
SMILES
CC(C)CN(CCC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H27N3O3S/c1-14(2)13-22(11-7-10-20)26-21(5)18(23)24-16-9-6-8-15-12-19(3,4)25-17(15)16/h6,8-9,14H,7,11-13H2,1-5H3
InChIKey
SUYPYYVRXXJMIT-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[2-cyanoethyl(2-methylpropyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1773 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18458 195.8
[M+Na]+ 400.16652 203.0
[M-H]- 376.17002 201.9
[M+NH4]+ 395.21112 210.8
[M+K]+ 416.14046 201.3
[M+H-H2O]+ 360.17456 182.7
[M+HCOO]- 422.17550 208.5
[M+CH3COO]- 436.19115 235.3
[M+Na-2H]- 398.15197 194.6
[M]+ 377.17675 198.5
[M]- 377.17785 198.5
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

No patent data available for this compound.