CID 802301

2-amino-n-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C16H18N2OS
SMILES
C1CCC2=C(C1)C(=C(S2)N)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19)
InChIKey
ZYOUJZMRHKGFLP-UHFFFAOYSA-N
Compound name
2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

286.11398 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12126 163.8
[M+Na]+ 309.10320 169.5
[M-H]- 285.10670 170.4
[M+NH4]+ 304.14780 181.9
[M+K]+ 325.07714 164.3
[M+H-H2O]+ 269.11124 157.0
[M+HCOO]- 331.11218 181.0
[M+CH3COO]- 345.12783 174.7
[M+Na-2H]- 307.08865 164.7
[M]+ 286.11343 161.5
[M]- 286.11453 161.5
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.