CID 591807

329222-98-2

Structural Information

Molecular Formula
C14H20N2S
SMILES
CCC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N
InChI
InChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3
InChIKey
KWZDWUOSGNGFOU-UHFFFAOYSA-N
Compound name
2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

248.13472 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14200 166.4
[M+Na]+ 271.12394 176.3
[M-H]- 247.12744 170.4
[M+NH4]+ 266.16854 185.4
[M+K]+ 287.09788 170.8
[M+H-H2O]+ 231.13198 155.1
[M+HCOO]- 293.13292 177.8
[M+CH3COO]- 307.14857 207.9
[M+Na-2H]- 269.10939 165.9
[M]+ 248.13417 161.3
[M]- 248.13527 161.3
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