CID 5274793

Chembl252750

Structural Information

Molecular Formula
C23H22N4O2S
SMILES
CC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NCCNCC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C23H22N4O2S/c1-15(28)26-23-27-20-9-8-19(13-21(20)30-23)22(29)25-11-10-24-14-16-6-7-17-4-2-3-5-18(17)12-16/h2-9,12-13,24H,10-11,14H2,1H3,(H,25,29)(H,26,27,28)
InChIKey
FLUKZDAKKYOZSL-UHFFFAOYSA-N
Compound name
2-acetamido-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

418.14636 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15364 195.2
[M+Na]+ 441.13558 201.5
[M-H]- 417.13908 202.3
[M+NH4]+ 436.18018 207.4
[M+K]+ 457.10952 195.1
[M+H-H2O]+ 401.14362 186.4
[M+HCOO]- 463.14456 213.7
[M+CH3COO]- 477.16021 204.2
[M+Na-2H]- 439.12103 199.5
[M]+ 418.14581 199.5
[M]- 418.14691 199.5
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

No patent data available for this compound.