CID 6437926

N 7006

Structural Information

Molecular Formula
C21H23ClN2OS
SMILES
C1CN(CCN1CCO)C/C=C\2/C3=C(C(=CC=C3)Cl)SC4=CC=CC=C42
InChI
InChI=1S/C21H23ClN2OS/c22-19-6-3-5-18-16(17-4-1-2-7-20(17)26-21(18)19)8-9-23-10-12-24(13-11-23)14-15-25/h1-8,25H,9-15H2/b16-8+
InChIKey
DDHBGNJKPYCCHM-LZYBPNLTSA-N
Compound name
2-[4-[(2E)-2-(4-chlorothioxanthen-9-ylidene)ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.12195 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12923 188.1
[M+Na]+ 409.11117 194.7
[M-H]- 385.11467 190.7
[M+NH4]+ 404.15577 199.7
[M+K]+ 425.08511 185.8
[M+H-H2O]+ 369.11921 179.3
[M+HCOO]- 431.12015 190.7
[M+CH3COO]- 445.13580 195.5
[M+Na-2H]- 407.09662 188.9
[M]+ 386.12140 187.3
[M]- 386.12250 187.3
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.