CID 145027

4-diethylaminophenyl isothiocyanate

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CCN(CC)C1=CC=C(C=C1)N=C=S

InChI

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

InChIKey

PGWXUTHWTCRUAM-UHFFFAOYSA-N

Compound name

N,N-diethyl-4-isothiocyanatoaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 206.08777 Da
Monoisotopic Mass: 4.7
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]+	207.095046	144.9
[M+Na]+	229.076988	152.1
[M-H]-	205.080494	151.3
[M+NH4]+	224.121593	165.3
[M+K]+	245.050928	149.5
[M+H-H2O]+	189.085030	137.7
[M+HCOO]-	251.085971	167.6
[M+CH3COO]-	265.101621	195.7
[M+Na-2H]-	227.062436	148.5
[M]+	206.08722142	148.1
[M]-	206.08831858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe