CID 203020

Carbamic acid, methyl-, 7-methylbenzo(b)thien-4-yl ester

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

CC1=C2C(=C(C=C1)OC(=O)NC)C=CS2

InChI

InChI=1S/C11H11NO2S/c1-7-3-4-9(14-11(13)12-2)8-5-6-15-10(7)8/h3-6H,1-2H3,(H,12,13)

InChIKey

DQGSHBBIHDXYSZ-UHFFFAOYSA-N

Compound name

(7-methyl-1-benzothiophen-4-yl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.05106 Da
Monoisotopic Mass: 2.9
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]+	222.058336	145.8
[M+Na]+	244.040278	156.1
[M-H]-	220.043784	151.6
[M+NH4]+	239.084883	168.0
[M+K]+	260.014218	153.0
[M+H-H2O]+	204.048320	140.5
[M+HCOO]-	266.049261	167.2
[M+CH3COO]-	280.064911	188.1
[M+Na-2H]-	242.025726	149.6
[M]+	221.05051142	151.3
[M]-	221.05160858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe