CID 5274788

Chembl252349

Structural Information

Molecular Formula
C21H20N4OS
SMILES
C1=CC=C2C=C(C=CC2=C1)CNCCNC(=O)C3=CC4=C(C=C3)N=C(S4)N
InChI
InChI=1S/C21H20N4OS/c22-21-25-18-8-7-17(12-19(18)27-21)20(26)24-10-9-23-13-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-12,23H,9-10,13H2,(H2,22,25)(H,24,26)
InChIKey
YIUWZBJYJHWFIV-UHFFFAOYSA-N
Compound name
2-amino-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

376.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14305 182.9
[M+Na]+ 399.12499 190.6
[M-H]- 375.12849 189.8
[M+NH4]+ 394.16959 196.9
[M+K]+ 415.09893 183.4
[M+H-H2O]+ 359.13303 174.5
[M+HCOO]- 421.13397 202.2
[M+CH3COO]- 435.14962 192.9
[M+Na-2H]- 397.11044 188.1
[M]+ 376.13522 185.7
[M]- 376.13632 185.7
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.