CID 53681

77563-10-1

Structural Information

Molecular Formula
C26H36N4OS
SMILES
CCCCOC1=NC2=C(S1)C=C(C=C2)NC(C)CN3CCN(CC3)CCC4=CC=CC=C4
InChI
InChI=1S/C26H36N4OS/c1-3-4-18-31-26-28-24-11-10-23(19-25(24)32-26)27-21(2)20-30-16-14-29(15-17-30)13-12-22-8-6-5-7-9-22/h5-11,19,21,27H,3-4,12-18,20H2,1-2H3
InChIKey
LKJPQWDGBBIRFC-UHFFFAOYSA-N
Compound name
2-butoxy-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.261 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.26828 209.5
[M+Na]+ 475.25022 213.3
[M-H]- 451.25372 214.6
[M+NH4]+ 470.29482 217.0
[M+K]+ 491.22416 205.9
[M+H-H2O]+ 435.25826 198.1
[M+HCOO]- 497.25920 220.3
[M+CH3COO]- 511.27485 215.7
[M+Na-2H]- 473.23567 207.4
[M]+ 452.26045 211.9
[M]- 452.26155 211.9
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.