CID 119042889

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

Structural Information

Molecular Formula
C10H12N2OS
SMILES
COC1CCC2=C(C1)SC(=C2C#N)N
InChI
InChI=1S/C10H12N2OS/c1-13-6-2-3-7-8(5-11)10(12)14-9(7)4-6/h6H,2-4,12H2,1H3
InChIKey
QHJAFTPWGIVJEJ-UHFFFAOYSA-N
Compound name
2-amino-6-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.06703 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.074306 148.8
[M+Na]+ 231.056248 160.1
[M-H]- 207.059754 153.3
[M+NH4]+ 226.100853 169.2
[M+K]+ 247.030188 155.4
[M+H-H2O]+ 191.064290 137.6
[M+HCOO]- 253.065231 163.1
[M+CH3COO]- 267.080881 198.7
[M+Na-2H]- 229.041696 149.9
[M]+ 208.06648142 144.4
[M]- 208.06757858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.