CID 20495

Clothixamide

Structural Information

Molecular Formula
C24H28ClN3OS
SMILES
CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)
InChIKey
WXFFTUKVTRHPLQ-UHFFFAOYSA-N
Compound name
3-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

441.16415 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17143 203.1
[M+Na]+ 464.15337 207.7
[M-H]- 440.15687 206.4
[M+NH4]+ 459.19797 212.6
[M+K]+ 480.12731 199.0
[M+H-H2O]+ 424.16141 193.4
[M+HCOO]- 486.16235 206.3
[M+CH3COO]- 500.17800 209.2
[M+Na-2H]- 462.13882 202.7
[M]+ 441.16360 203.1
[M]- 441.16470 203.1
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

patents stripe