CID 122465

29711-79-3

Structural Information

Molecular Formula

C₁₃H₁₂N₂S

SMILES

CN(C)C1=CC=C(C2=CC=CC=C21)N=C=S

InChI

InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3

InChIKey

SMZHGTXTWIAKGS-UHFFFAOYSA-N

Compound name

4-isothiocyanato-N,N-dimethylnaphthalen-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 149
Patents: 228.07211 Da
Monoisotopic Mass: 4.5
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]+	229.07939	147.6
[M+Na]+	251.06133	156.3
[M-H]-	227.06483	155.2
[M+NH4]+	246.10593	168.4
[M+K]+	267.03527	152.7
[M+H-H2O]+	211.06937	140.6
[M+HCOO]-	273.07031	169.8
[M+CH3COO]-	287.08596	200.2
[M+Na-2H]-	249.04678	153.3
[M]+	228.07156	150.9
[M]-	228.07266	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe