CID 23005518

612504-41-3

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

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

InChI

InChI=1S/C8H10N2S/c1-5(2)7-3-6(4-9)8(10)11-7/h3,5H,10H2,1-2H3

InChIKey

TXDCULBQLGOIOX-UHFFFAOYSA-N

Compound name

2-amino-5-propan-2-ylthiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 166.05647 Da
Monoisotopic Mass: 2.7
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]+	167.06375	141.1
[M+Na]+	189.04569	152.0
[M-H]-	165.04919	145.2
[M+NH4]+	184.09029	161.8
[M+K]+	205.01963	149.3
[M+H-H2O]+	149.05373	129.3
[M+HCOO]-	211.05467	157.1
[M+CH3COO]-	225.07032	193.0
[M+Na-2H]-	187.03114	140.9
[M]+	166.05592	137.0
[M]-	166.05702	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe