CID 492600

Chembl33975

Structural Information

Molecular Formula
C16H16N2OS
SMILES
C1CC2=C(C=CN=C2)C=C1C(=O)NCCC3=CC=CS3
InChI
InChI=1S/C16H16N2OS/c19-16(18-8-6-15-2-1-9-20-15)13-3-4-14-11-17-7-5-12(14)10-13/h1-2,5,7,9-11H,3-4,6,8H2,(H,18,19)
InChIKey
HPXWSXVQPRKSDM-UHFFFAOYSA-N
Compound name
N-(2-thiophen-2-ylethyl)-7,8-dihydroisoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.09833 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10561 163.8
[M+Na]+ 307.08755 170.6
[M-H]- 283.09105 169.8
[M+NH4]+ 302.13215 181.1
[M+K]+ 323.06149 165.5
[M+H-H2O]+ 267.09559 156.2
[M+HCOO]- 329.09653 181.0
[M+CH3COO]- 343.11218 175.0
[M+Na-2H]- 305.07300 166.4
[M]+ 284.09778 164.6
[M]- 284.09888 164.6
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.