CID 79841256

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

Structural Information

Molecular Formula
C11H14N2S
SMILES
CC1(CCCC2=C1C(=C(S2)N)C#N)C
InChI
InChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3
InChIKey
RANGIXHAOGTFIH-UHFFFAOYSA-N
Compound name
2-amino-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

206.08777 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.09505 150.1
[M+Na]+ 229.07699 162.2
[M-H]- 205.08049 154.8
[M+NH4]+ 224.12159 172.6
[M+K]+ 245.05093 156.3
[M+H-H2O]+ 189.08503 139.7
[M+HCOO]- 251.08597 164.0
[M+CH3COO]- 265.10162 162.1
[M+Na-2H]- 227.06244 151.9
[M]+ 206.08722 145.1
[M]- 206.08832 145.1
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