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

literature stripe

Patent stripe

patents stripe