CID 39704

N-(methylsulfenyl)carbofuran

Structural Information

Molecular Formula

C₁₃H₁₇NO₃S

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC)C

InChI

InChI=1S/C13H17NO3S/c1-13(2)8-9-6-5-7-10(11(9)17-13)16-12(15)14(3)18-4/h5-7H,8H2,1-4H3

InChIKey

XGRHWGZYFDQGOO-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-methylsulfanylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 267.09293 Da
Monoisotopic Mass: 3.0
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]+	268.100206	159.1
[M+Na]+	290.082148	167.3
[M-H]-	266.085654	166.0
[M+NH4]+	285.126753	180.5
[M+K]+	306.056088	167.3
[M+H-H2O]+	250.090190	154.3
[M+HCOO]-	312.091131	176.8
[M+CH3COO]-	326.106781	199.7
[M+Na-2H]-	288.067596	162.0
[M]+	267.09238142	166.1
[M]-	267.09347858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe