CID 6446671

N 793

Structural Information

Molecular Formula
C23H27ClN2OS
SMILES
C1CN(CCN1CCCO)CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C23H27ClN2OS/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/h1-2,5-9,17,27H,3-4,10-16H2/b19-6+
InChIKey
XVSIWTYRFKFXHA-KPSZGOFPSA-N
Compound name
3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15326 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16054 196.5
[M+Na]+ 437.14248 202.1
[M-H]- 413.14598 198.6
[M+NH4]+ 432.18708 206.9
[M+K]+ 453.11642 192.7
[M+H-H2O]+ 397.15052 187.2
[M+HCOO]- 459.15146 198.4
[M+CH3COO]- 473.16711 202.9
[M+Na-2H]- 435.12793 196.3
[M]+ 414.15271 196.2
[M]- 414.15381 196.2
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

No patent data available for this compound.