CID 6440525

N 751

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

11
Patents

356.1114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11868 181.4
[M+Na]+ 379.10062 197.1
[M+NH4]+ 374.14522 191.8
[M+K]+ 395.07456 184.0
[M-H]- 355.10412 186.9
[M+Na-2H]- 377.08607 188.2
[M]+ 356.11085 186.1
[M]- 356.11195 186.1
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