CID 24846982

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

Structural Information

Molecular Formula
C27H40N2S
SMILES
CCCCNCCCC1(C2=CC=CC=C2SC3=CC=CC=C31)CCCNCCCC
InChI
InChI=1S/C27H40N2S/c1-3-5-19-28-21-11-17-27(18-12-22-29-20-6-4-2)23-13-7-9-15-25(23)30-26-16-10-8-14-24(26)27/h7-10,13-16,28-29H,3-6,11-12,17-22H2,1-2H3
InChIKey
AXWYAHUZSZGIIN-UHFFFAOYSA-N
Compound name
N-[3-[9-[3-(butylamino)propyl]thioxanthen-9-yl]propyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.29123 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29851 202.5
[M+Na]+ 447.28045 204.9
[M-H]- 423.28395 204.8
[M+NH4]+ 442.32505 216.4
[M+K]+ 463.25439 197.0
[M+H-H2O]+ 407.28849 193.4
[M+HCOO]- 469.28943 215.9
[M+CH3COO]- 483.30508 235.4
[M+Na-2H]- 445.26590 205.6
[M]+ 424.29068 206.5
[M]- 424.29178 206.5
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.