CID 6437928

1-piperazineethanol, 4-(3-(2-iodothioxanthen-9-ylidene)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C22H25IN2OS
SMILES
C1CN(CCN1CC/C=C\2/C3=C(C=C(C=C3)I)SC4=CC=CC=C42)CCO
InChI
InChI=1S/C22H25IN2OS/c23-17-7-8-20-18(19-4-1-2-6-21(19)27-22(20)16-17)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5+
InChIKey
SYWBMVBZXRGMQT-BLLMUTORSA-N
Compound name
2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.07324 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08052 188.9
[M+Na]+ 515.06246 187.1
[M-H]- 491.06596 183.8
[M+NH4]+ 510.10706 195.0
[M+K]+ 531.03640 185.0
[M+H-H2O]+ 475.07050 175.7
[M+HCOO]- 537.07144 191.4
[M+CH3COO]- 551.08709 191.9
[M+Na-2H]- 513.04791 178.9
[M]+ 492.07269 183.6
[M]- 492.07379 183.6
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.