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 190.5
[M+Na]+ 386.15087 198.4
[M-H]- 362.15437 196.7
[M+NH4]+ 381.19547 206.1
[M+K]+ 402.12481 196.4
[M+H-H2O]+ 346.15891 177.3
[M+HCOO]- 408.15985 204.4
[M+CH3COO]- 422.17550 231.8
[M+Na-2H]- 384.13632 190.7
[M]+ 363.16110 193.4
[M]- 363.16220 193.4
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