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

2
Annotation Hits: 1
References: 297
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]+	179.06375	135.9
[M+Na]+	201.04569	143.9
[M-H]-	177.04919	142.7
[M+NH4]+	196.09029	157.5
[M+K]+	217.01963	141.8
[M+H-H2O]+	161.05373	129.1
[M+HCOO]-	223.05467	159.3
[M+CH3COO]-	237.07032	189.6
[M+Na-2H]-	199.03114	140.5
[M]+	178.05592	138.4
[M]-	178.05702	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe