CID 3067989

82560-68-7

Structural Information

Molecular Formula
C17H23N3O3S
SMILES
CC(C)N(CC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C17H23N3O3S/c1-12(2)20(10-9-18)24-19(5)16(21)22-14-8-6-7-13-11-17(3,4)23-15(13)14/h6-8,12H,10-11H2,1-5H3
InChIKey
GKJHNOQJWRWASI-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[cyanomethyl(propan-2-yl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

349.14603 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15331 188.1
[M+Na]+ 372.13525 196.0
[M-H]- 348.13875 194.5
[M+NH4]+ 367.17985 204.2
[M+K]+ 388.10919 194.8
[M+H-H2O]+ 332.14329 175.3
[M+HCOO]- 394.14423 201.4
[M+CH3COO]- 408.15988 230.1
[M+Na-2H]- 370.12070 187.7
[M]+ 349.14548 190.2
[M]- 349.14658 190.2
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

patents stripe