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]+ 397.19444 194.2
[M+Na]+ 419.17638 198.9
[M-H]- 395.17988 196.5
[M+NH4]+ 414.22098 204.3
[M+K]+ 435.15032 191.3
[M+H-H2O]+ 379.18442 184.2
[M+HCOO]- 441.18536 200.8
[M+CH3COO]- 455.20101 200.8
[M+Na-2H]- 417.16183 194.6
[M]+ 396.18661 193.1
[M]- 396.18771 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.