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]+ 336.137646 182.8
[M+Na]+ 358.119588 191.5
[M-H]- 334.123094 189.4
[M+NH4]+ 353.164193 199.5
[M+K]+ 374.093528 189.9
[M+H-H2O]+ 318.127630 170.0
[M+HCOO]- 380.128571 197.4
[M+CH3COO]- 394.144221 226.6
[M+Na-2H]- 356.105036 183.9
[M]+ 335.12982142 185.2
[M]- 335.13091858 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.