CID 7511899

Ns00097518

Structural Information

Molecular Formula
C24H31N3OS
SMILES
CCN(CC)CCN(C1=NC2=C(C=C(C=C2S1)C)C)C(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C24H31N3OS/c1-5-26(6-2)14-15-27(22(28)13-12-20-10-8-7-9-11-20)24-25-23-19(4)16-18(3)17-21(23)29-24/h7-11,16-17H,5-6,12-15H2,1-4H3
InChIKey
IVKJJPVVQFNGHN-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.21878 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.226056 203.7
[M+Na]+ 432.207998 209.6
[M-H]- 408.211504 212.4
[M+NH4]+ 427.252603 217.3
[M+K]+ 448.181938 205.1
[M+H-H2O]+ 392.216040 194.0
[M+HCOO]- 454.216981 222.5
[M+CH3COO]- 468.232631 236.2
[M+Na-2H]- 430.193446 202.0
[M]+ 409.21823142 212.4
[M]- 409.21932858 212.4
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.