CID 39693

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

Structural Information

Molecular Formula

C₂₀H₂₃NO₃S

SMILES

CC1=CC(=C(C=C1)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C)C

InChI

InChI=1S/C20H23NO3S/c1-13-8-9-17(14(2)10-13)25-12-21-19(22)23-16-7-5-6-15-11-20(3,4)24-18(15)16/h5-10H,11-12H2,1-4H3,(H,21,22)

InChIKey

LAXDTMJGIUNKFN-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,4-dimethylphenyl)sulfanylmethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.13986 Da
Monoisotopic Mass: 5.4
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]+	358.147136	184.4
[M+Na]+	380.129078	192.7
[M-H]-	356.132584	193.1
[M+NH4]+	375.173683	201.7
[M+K]+	396.103018	189.5
[M+H-H2O]+	340.137120	178.2
[M+HCOO]-	402.138061	200.9
[M+CH3COO]-	416.153711	215.5
[M+Na-2H]-	378.114526	185.6
[M]+	357.13931142	191.0
[M]-	357.14040858	191.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.