CID 54886

Benfuracarb

Structural Information

Molecular Formula

C₂₀H₃₀N₂O₅S

SMILES

CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

InChI

InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

InChIKey

FYZBOYWSHKHDMT-UHFFFAOYSA-N

Compound name

ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 31
References: 32175
Patents: 410.18753 Da
Monoisotopic Mass: 4.2
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]+	411.194806	200.4
[M+Na]+	433.176748	203.6
[M-H]-	409.180254	207.0
[M+NH4]+	428.221353	215.4
[M+K]+	449.150688	205.4
[M+H-H2O]+	393.184790	194.0
[M+HCOO]-	455.185731	215.4
[M+CH3COO]-	469.201381	233.3
[M+Na-2H]-	431.162196	198.5
[M]+	410.18698142	211.0
[M]-	410.18807858	211.0

Literature stripe

literature stripe

Patent stripe

patents stripe