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

9
Patents

356.1114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11868 179.9
[M+Na]+ 379.10062 186.3
[M-H]- 355.10412 182.3
[M+NH4]+ 374.14522 192.6
[M+K]+ 395.07456 176.9
[M+H-H2O]+ 339.10866 171.2
[M+HCOO]- 401.10960 182.7
[M+CH3COO]- 415.12525 187.6
[M+Na-2H]- 377.08607 181.7
[M]+ 356.11085 176.9
[M]- 356.11195 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