CID 596866

10413-34-0

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CC(C)(C)C1=CSC(=C1C#N)N

InChI

InChI=1S/C9H12N2S/c1-9(2,3)7-5-12-8(11)6(7)4-10/h5H,11H2,1-3H3

InChIKey

HLCATPHPMNURNM-UHFFFAOYSA-N

Compound name

2-amino-4-tert-butylthiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 180.07211 Da
Monoisotopic Mass: 3.2
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]+	181.07939	147.9
[M+Na]+	203.06133	159.0
[M-H]-	179.06483	152.2
[M+NH4]+	198.10593	168.4
[M+K]+	219.03527	156.2
[M+H-H2O]+	163.06937	136.5
[M+HCOO]-	225.07031	163.3
[M+CH3COO]-	239.08596	194.7
[M+Na-2H]-	201.04678	148.7
[M]+	180.07156	144.1
[M]-	180.07266	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe