CID 3063872

Thioxanthene-9,9'-bis(propylamine), n,n'-dipropyl-, dihydrochloride

Structural Information

Molecular Formula
C25H36N2S
SMILES
CCCNCCCC1(C2=CC=CC=C2SC3=CC=CC=C31)CCCNCCC
InChI
InChI=1S/C25H36N2S/c1-3-17-26-19-9-15-25(16-10-20-27-18-4-2)21-11-5-7-13-23(21)28-24-14-8-6-12-22(24)25/h5-8,11-14,26-27H,3-4,9-10,15-20H2,1-2H3
InChIKey
CKVVXUMJWRIJLX-UHFFFAOYSA-N
Compound name
N-propyl-3-[9-[3-(propylamino)propyl]thioxanthen-9-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.25992 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.26720 194.2
[M+Na]+ 419.24914 197.6
[M-H]- 395.25264 197.0
[M+NH4]+ 414.29374 209.4
[M+K]+ 435.22308 190.1
[M+H-H2O]+ 379.25718 185.5
[M+HCOO]- 441.25812 208.4
[M+CH3COO]- 455.27377 229.6
[M+Na-2H]- 417.23459 198.3
[M]+ 396.25937 197.7
[M]- 396.26047 197.7
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.