CID 208236

31805-09-1

Structural Information

Molecular Formula
C28H31ClN2O2
SMILES
C1CN(CCN1CCCC2(C(C3=CC=CC=C3C2O)O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C28H31ClN2O2/c29-22-10-6-11-23(20-22)31-18-16-30(17-19-31)15-7-14-28(21-8-2-1-3-9-21)26(32)24-12-4-5-13-25(24)27(28)33/h1-6,8-13,20,26-27,32-33H,7,14-19H2
InChIKey
NMBDNONTUMMICB-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenyl-1,3-dihydroindene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2074 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21468 215.4
[M+Na]+ 485.19662 220.6
[M-H]- 461.20012 222.3
[M+NH4]+ 480.24122 224.4
[M+K]+ 501.17056 211.1
[M+H-H2O]+ 445.20466 203.3
[M+HCOO]- 507.20560 222.1
[M+CH3COO]- 521.22125 221.3
[M+Na-2H]- 483.18207 212.4
[M]+ 462.20685 212.3
[M]- 462.20795 212.3
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.