CID 2487666

[(4-amino-3,5-diethylphenyl)sulfanyl]formonitrile

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CCC1=CC(=CC(=C1N)CC)SC#N

InChI

InChI=1S/C11H14N2S/c1-3-8-5-10(14-7-12)6-9(4-2)11(8)13/h5-6H,3-4,13H2,1-2H3

InChIKey

VEJZYNJKGCWYKE-UHFFFAOYSA-N

Compound name

(4-amino-3,5-diethylphenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.08777 Da
Monoisotopic Mass: 3.4
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]+	207.09505	148.6
[M+Na]+	229.07699	159.2
[M-H]-	205.08049	152.5
[M+NH4]+	224.12159	166.6
[M+K]+	245.05093	155.3
[M+H-H2O]+	189.08503	136.5
[M+HCOO]-	251.08597	164.1
[M+CH3COO]-	265.10162	201.3
[M+Na-2H]-	227.06244	149.6
[M]+	206.08722	145.5
[M]-	206.08832	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe