CID 616417

42159-76-2

Structural Information

Molecular Formula
C13H18N2S
SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N
InChI
InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3
InChIKey
QDIYAWBTKKYATE-UHFFFAOYSA-N
Compound name
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

234.11906 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.12634 162.9
[M+Na]+ 257.10828 173.3
[M-H]- 233.11178 167.1
[M+NH4]+ 252.15288 182.5
[M+K]+ 273.08222 168.1
[M+H-H2O]+ 217.11632 151.9
[M+HCOO]- 279.11726 174.6
[M+CH3COO]- 293.13291 204.7
[M+Na-2H]- 255.09373 162.8
[M]+ 234.11851 157.5
[M]- 234.11961 157.5
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