CID 3050725

Vufb-8806

Structural Information

Molecular Formula
C21H25ClN2OS
SMILES
CC1=C(C=CC2=C1C(C3=C(S2)C=CC(=C3)Cl)CN4CCN(CC4)C)CO
InChI
InChI=1S/C21H25ClN2OS/c1-14-15(13-25)3-5-20-21(14)18(12-24-9-7-23(2)8-10-24)17-11-16(22)4-6-19(17)26-20/h3-6,11,18,25H,7-10,12-13H2,1-2H3
InChIKey
BGNZGIZTQCQMSZ-UHFFFAOYSA-N
Compound name
[7-chloro-1-methyl-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1376 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14488 190.1
[M+Na]+ 411.12682 198.0
[M-H]- 387.13032 193.4
[M+NH4]+ 406.17142 202.2
[M+K]+ 427.10076 189.8
[M+H-H2O]+ 371.13486 181.6
[M+HCOO]- 433.13580 192.4
[M+CH3COO]- 447.15145 198.0
[M+Na-2H]- 409.11227 189.4
[M]+ 388.13705 190.9
[M]- 388.13815 190.9
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.