CID 78382

4651-91-6

Structural Information

Molecular Formula
C9H10N2S
SMILES
C1CCC2=C(C1)C(=C(S2)N)C#N
InChI
InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
InChIKey
ADHVMGAFAKSNOM-UHFFFAOYSA-N
Compound name
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

238
Patents

178.05647 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.063746 142.4
[M+Na]+ 201.045688 153.6
[M-H]- 177.049194 146.8
[M+NH4]+ 196.090293 163.7
[M+K]+ 217.019628 148.5
[M+H-H2O]+ 161.053730 131.3
[M+HCOO]- 223.054671 156.9
[M+CH3COO]- 237.070321 154.4
[M+Na-2H]- 199.031136 144.4
[M]+ 178.05592142 136.1
[M]- 178.05701858 136.1
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