CID 2756736

206559-38-8

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS₂

SMILES

CC1=CC(=C(C(=C1)CSC#N)OC)CSC#N

InChI

InChI=1S/C12H12N2OS2/c1-9-3-10(5-16-7-13)12(15-2)11(4-9)6-17-8-14/h3-4H,5-6H2,1-2H3

InChIKey

RZSPVKPPHKGIQA-UHFFFAOYSA-N

Compound name

[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.0391 Da
Monoisotopic Mass: 3.3
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]+	265.046376	170.2
[M+Na]+	287.028318	181.1
[M-H]-	263.031824	175.7
[M+NH4]+	282.072923	182.7
[M+K]+	303.002258	178.1
[M+H-H2O]+	247.036360	155.9
[M+HCOO]-	309.037301	175.6
[M+CH3COO]-	323.052951	223.8
[M+Na-2H]-	285.013766	168.7
[M]+	264.03855142	166.7
[M]-	264.03964858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.