CID 6437957

N 769

Structural Information

Molecular Formula
C22H24BrClN2OS
SMILES
C1CN(CCN1CC/C=C/2\C3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)Br)CCO
InChI
InChI=1S/C22H24BrClN2OS/c23-16-3-5-21-19(14-16)18(20-15-17(24)4-6-22(20)28-21)2-1-7-25-8-10-26(11-9-25)12-13-27/h2-6,14-15,27H,1,7-13H2/b18-2-
InChIKey
BUPGDHXCIQILTF-VKNLYSTLSA-N
Compound name
2-[4-[(3E)-3-(2-bromo-7-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.04813 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.05541 195.1
[M+Na]+ 501.03735 204.9
[M-H]- 477.04085 200.5
[M+NH4]+ 496.08195 207.6
[M+K]+ 517.01129 189.0
[M+H-H2O]+ 461.04539 193.9
[M+HCOO]- 523.04633 196.3
[M+CH3COO]- 537.06198 204.1
[M+Na-2H]- 499.02280 196.7
[M]+ 478.04758 213.7
[M]- 478.04868 213.7
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.