CID 3039560

Carbamic acid, ((4-fluorophenyl)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula

C₁₈H₁₈FNO₃S

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=C(C=C3)F)C

InChI

InChI=1S/C18H18FNO3S/c1-18(2)11-12-5-4-6-15(16(12)23-18)22-17(21)20(3)24-14-9-7-13(19)8-10-14/h4-10H,11H2,1-3H3

InChIKey

CFLJNVMICROPNV-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-fluorophenyl)sulfanyl-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.09915 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]+	348.106426	179.1
[M+Na]+	370.088368	187.6
[M-H]-	346.091874	187.8
[M+NH4]+	365.132973	197.0
[M+K]+	386.062308	185.7
[M+H-H2O]+	330.096410	171.8
[M+HCOO]-	392.097351	195.7
[M+CH3COO]-	406.113001	214.2
[M+Na-2H]-	368.073816	180.5
[M]+	347.09860142	184.8
[M]-	347.09969858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.