CID 3067997

82560-76-7

Structural Information

Molecular Formula

C₂₁H₂₉N₃O₃S

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CCC#N)C3CCCCC3)C

InChI

InChI=1S/C21H29N3O3S/c1-21(2)15-16-9-7-12-18(19(16)27-21)26-20(25)23(3)28-24(14-8-13-22)17-10-5-4-6-11-17/h7,9,12,17H,4-6,8,10-11,14-15H2,1-3H3

InChIKey

HSOGYLZTKJZJBU-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[2-cyanoethyl(cyclohexyl)amino]sulfanyl-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 403.19296 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.200236	200.8
[M+Na]+	426.182178	206.7
[M-H]-	402.185684	208.4
[M+NH4]+	421.226783	214.4
[M+K]+	442.156118	203.0
[M+H-H2O]+	386.190220	187.0
[M+HCOO]-	448.191161	211.4
[M+CH3COO]-	462.206811	237.0
[M+Na-2H]-	424.167626	199.4
[M]+	403.19241142	198.8
[M]-	403.19350858	198.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe