CID 3050723

Vufb-9477

Structural Information

Molecular Formula
C22H25ClN2OS
SMILES
CCC(=O)C1=CC2=C(C=C1)SC3=C(C2CN4CCN(CC4)C)C=C(C=C3)Cl
InChI
InChI=1S/C22H25ClN2OS/c1-3-20(26)15-4-6-21-17(12-15)19(14-25-10-8-24(2)9-11-25)18-13-16(23)5-7-22(18)27-21/h4-7,12-13,19H,3,8-11,14H2,1-2H3
InChIKey
UTGXHRSTUNWIGJ-UHFFFAOYSA-N
Compound name
1-[7-chloro-9-[(4-methylpiperazin-1-yl)methyl]-9H-thioxanthen-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1376 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14488 193.1
[M+Na]+ 423.12682 199.9
[M-H]- 399.13032 197.2
[M+NH4]+ 418.17142 204.8
[M+K]+ 439.10076 192.2
[M+H-H2O]+ 383.13486 184.0
[M+HCOO]- 445.13580 195.6
[M+CH3COO]- 459.15145 200.7
[M+Na-2H]- 421.11227 191.9
[M]+ 400.13705 194.2
[M]- 400.13815 194.2
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.