CID 5274787

Chembl252347

Structural Information

Molecular Formula
C21H19N3OS
SMILES
C1=CC=C2C=C(C=CC2=C1)CNCCNC(=O)C3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C21H19N3OS/c25-21(18-7-8-19-20(12-18)26-14-24-19)23-10-9-22-13-15-5-6-16-3-1-2-4-17(16)11-15/h1-8,11-12,14,22H,9-10,13H2,(H,23,25)
InChIKey
NVXOZJDLTQKPSX-UHFFFAOYSA-N
Compound name
N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.12488 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13216 180.8
[M+Na]+ 384.11410 188.7
[M-H]- 360.11760 188.0
[M+NH4]+ 379.15870 195.8
[M+K]+ 400.08804 181.6
[M+H-H2O]+ 344.12214 172.4
[M+HCOO]- 406.12308 199.9
[M+CH3COO]- 420.13873 191.2
[M+Na-2H]- 382.09955 186.4
[M]+ 361.12433 184.7
[M]- 361.12543 184.7
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

No patent data available for this compound.