CID 2302323

14031-02-8

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

CC1=CC(=CC(=C1N)C)SC#N

InChI

InChI=1S/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3

InChIKey

WFKTVTOQIRALCU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.05647 Da
Monoisotopic Mass: 2.5
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]+	179.063746	141.0
[M+Na]+	201.045688	152.4
[M-H]-	177.049194	145.2
[M+NH4]+	196.090293	160.0
[M+K]+	217.019628	148.9
[M+H-H2O]+	161.053730	129.3
[M+HCOO]-	223.054671	157.1
[M+CH3COO]-	237.070321	195.9
[M+Na-2H]-	199.031136	142.9
[M]+	178.05592142	137.3
[M]-	178.05701858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe