CID 6440525

Thioxanthene, 2-chloro-9-((3-piperazinyl)propylidene)-, dihydrochloride

Structural Information

Molecular Formula
C20H21ClN2S
SMILES
C1CN(CCN1)CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H21ClN2S/c21-15-7-8-20-18(14-15)16(17-4-1-2-6-19(17)24-20)5-3-11-23-12-9-22-10-13-23/h1-2,4-8,14,22H,3,9-13H2/b16-5+
InChIKey
SLTQOJGWYUTULB-FZSIALSZSA-N
Compound name
1-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

356.1114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.118676 179.9
[M+Na]+ 379.100618 186.3
[M-H]- 355.104124 182.3
[M+NH4]+ 374.145223 192.6
[M+K]+ 395.074558 176.9
[M+H-H2O]+ 339.108660 171.2
[M+HCOO]- 401.109601 182.7
[M+CH3COO]- 415.125251 187.6
[M+Na-2H]- 377.086066 181.7
[M]+ 356.11085142 176.9
[M]- 356.11194858 176.9
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

patents stripe