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

28
Patents

180.07211 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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