CID 28361

Xanthiol

Structural Information

Molecular Formula
C23H29ClN2OS
SMILES
C1CN(CCN1CCCC2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCCO
InChI
InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2
InChIKey
VQLAZPRVCPICCQ-UHFFFAOYSA-N
Compound name
3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

416.1689 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17618 196.6
[M+Na]+ 439.15812 201.8
[M-H]- 415.16162 198.7
[M+NH4]+ 434.20272 206.9
[M+K]+ 455.13206 193.1
[M+H-H2O]+ 399.16616 187.2
[M+HCOO]- 461.16710 198.3
[M+CH3COO]- 475.18275 203.0
[M+Na-2H]- 437.14357 196.4
[M]+ 416.16835 197.1
[M]- 416.16945 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe