CID 6913047

N 773

Structural Information

Molecular Formula
C23H28N2O2S
SMILES
COC1=CC2=C(C=C1)/C(=C\CCN3CCN(CC3)CCO)/C4=CC=CC=C4S2
InChI
InChI=1S/C23H28N2O2S/c1-27-18-8-9-21-19(20-5-2-3-7-22(20)28-23(21)17-18)6-4-10-24-11-13-25(14-12-24)15-16-26/h2-3,5-9,17,26H,4,10-16H2,1H3/b19-6-
InChIKey
QMLAKJWQCJVDFK-SWNXQHNESA-N
Compound name
2-[4-[(3Z)-3-(3-methoxythioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.18716 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.194436 194.2
[M+Na]+ 419.176378 198.9
[M-H]- 395.179884 196.5
[M+NH4]+ 414.220983 204.3
[M+K]+ 435.150318 191.3
[M+H-H2O]+ 379.184420 184.2
[M+HCOO]- 441.185361 200.8
[M+CH3COO]- 455.201011 200.8
[M+Na-2H]- 417.161826 194.6
[M]+ 396.18661142 193.1
[M]- 396.18770858 193.1
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.