CID 3067961

82560-32-5

Structural Information

Molecular Formula
C18H25N3O3S
SMILES
CCCCN(CC#N)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C18H25N3O3S/c1-5-6-11-21(12-10-19)25-20(4)17(22)23-15-9-7-8-14-13-18(2,3)24-16(14)15/h7-9H,5-6,11-13H2,1-4H3
InChIKey
KLTLQHDUFHCKJL-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[butyl(cyanomethyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.16165 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16893 180.9
[M+Na]+ 386.15087 188.3
[M+NH4]+ 381.19547 185.4
[M+K]+ 402.12481 178.7
[M-H]- 362.15437 176.6
[M+Na-2H]- 384.13632 182.1
[M]+ 363.16110 180.2
[M]- 363.16220 180.2
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