CID 596866

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07939 136.8
[M+Na]+ 203.06133 146.3
[M+NH4]+ 198.10593 142.1
[M+K]+ 219.03527 138.2
[M-H]- 179.06483 131.4
[M+Na-2H]- 201.04678 139.1
[M]+ 180.07156 136.2
[M]- 180.07266 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe