CID 2808415

677277-39-3

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CC(C)(C)C1=CC(=C(S1)C#N)N

InChI

InChI=1S/C9H12N2S/c1-9(2,3)8-4-6(11)7(5-10)12-8/h4H,11H2,1-3H3

InChIKey

LXOOZZBIGDJRKD-UHFFFAOYSA-N

Compound name

3-amino-5-tert-butylthiophene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19
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]+	181.079386	147.9
[M+Na]+	203.061328	159.0
[M-H]-	179.064834	152.2
[M+NH4]+	198.105933	168.4
[M+K]+	219.035268	156.2
[M+H-H2O]+	163.069370	136.5
[M+HCOO]-	225.070311	163.3
[M+CH3COO]-	239.085961	194.7
[M+Na-2H]-	201.046776	148.7
[M]+	180.07156142	144.1
[M]-	180.07265858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe