CID 21093464

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

Structural Information

Molecular Formula
C9H12N2S
SMILES
CC(C)(C)C1=CC(=C(S1)N)C#N
InChI
InChI=1S/C9H12N2S/c1-9(2,3)7-4-6(5-10)8(11)12-7/h4H,11H2,1-3H3
InChIKey
KSFAVMVIIZCRFM-UHFFFAOYSA-N
Compound name
2-amino-5-tert-butylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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 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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe