CID 3039471

Carbamic acid, (butylthio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula

C₁₆H₂₃NO₃S

SMILES

CCCCSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

InChI

InChI=1S/C16H23NO3S/c1-5-6-10-21-17(4)15(18)19-13-9-7-8-12-11-16(2,3)20-14(12)13/h7-9H,5-6,10-11H2,1-4H3

InChIKey

BIJMXDNSESMDDR-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-butylsulfanyl-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.13986 Da
Monoisotopic Mass: 4.3
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]+	310.147136	172.8
[M+Na]+	332.129078	179.7
[M-H]-	308.132584	179.1
[M+NH4]+	327.173683	192.5
[M+K]+	348.103018	179.0
[M+H-H2O]+	292.137120	167.4
[M+HCOO]-	354.138061	189.5
[M+CH3COO]-	368.153711	208.6
[M+Na-2H]-	330.114526	174.2
[M]+	309.13931142	180.8
[M]-	309.14040858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.