CID 3067992

82560-71-2

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(C)CCC#N)C
InChI
InChI=1S/C16H21N3O3S/c1-16(2)11-12-7-5-8-13(14(12)22-16)21-15(20)19(4)23-18(3)10-6-9-17/h5,7-8H,6,10-11H2,1-4H3
InChIKey
NOWAKQNCNDQCGV-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[2-cyanoethyl(methyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.13037 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 182.8
[M+Na]+ 358.11959 191.5
[M-H]- 334.12309 189.4
[M+NH4]+ 353.16419 199.5
[M+K]+ 374.09353 189.9
[M+H-H2O]+ 318.12763 170.0
[M+HCOO]- 380.12857 197.4
[M+CH3COO]- 394.14422 226.6
[M+Na-2H]- 356.10504 183.9
[M]+ 335.12982 185.2
[M]- 335.13092 185.2
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.