CID 12146789

60114-03-6

Structural Information

Molecular Formula

C₁₀H₁₁NOS

SMILES

COC1=CC=CC=C1CCN=C=S

InChI

InChI=1S/C10H11NOS/c1-12-10-5-3-2-4-9(10)6-7-11-8-13/h2-5H,6-7H2,1H3

InChIKey

AIBHUSMWEAPTQZ-UHFFFAOYSA-N

Compound name

1-(2-isothiocyanatoethyl)-2-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 193.05614 Da
Monoisotopic Mass: 4.0
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]+	194.06342	139.4
[M+Na]+	216.04536	147.7
[M-H]-	192.04886	144.7
[M+NH4]+	211.08996	160.1
[M+K]+	232.01930	144.6
[M+H-H2O]+	176.05340	133.0
[M+HCOO]-	238.05434	161.4
[M+CH3COO]-	252.06999	186.4
[M+Na-2H]-	214.03081	143.9
[M]+	193.05559	143.3
[M]-	193.05669	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe