CID 591762

2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Structural Information

Molecular Formula
C11H14N2S
SMILES
CCC1CCC2=C(C1)SC(=C2C#N)N
InChI
InChI=1S/C11H14N2S/c1-2-7-3-4-8-9(6-12)11(13)14-10(8)5-7/h7H,2-5,13H2,1H3
InChIKey
UJSSIVVJQQNBCO-UHFFFAOYSA-N
Compound name
2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

206.08777 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.09505 150.2
[M+Na]+ 229.07699 161.2
[M-H]- 205.08049 154.5
[M+NH4]+ 224.12159 170.7
[M+K]+ 245.05093 155.7
[M+H-H2O]+ 189.08503 138.9
[M+HCOO]- 251.08597 164.0
[M+CH3COO]- 265.10162 161.7
[M+Na-2H]- 227.06244 150.6
[M]+ 206.08722 144.7
[M]- 206.08832 144.7
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