CID 75047

2131-64-8

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

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

InChI

InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3

InChIKey

HRDJPEMAGYHSJR-UHFFFAOYSA-N

Compound name

4-isothiocyanato-N,N-dimethylaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 318
Patents: 178.05647 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]+	179.063746	135.9
[M+Na]+	201.045688	143.9
[M-H]-	177.049194	142.7
[M+NH4]+	196.090293	157.5
[M+K]+	217.019628	141.8
[M+H-H2O]+	161.053730	129.1
[M+HCOO]-	223.054671	159.3
[M+CH3COO]-	237.070321	189.6
[M+Na-2H]-	199.031136	140.5
[M]+	178.05592142	138.4
[M]-	178.05701858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe