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]+ 463.214676 215.4
[M+Na]+ 485.196618 220.6
[M-H]- 461.200124 222.3
[M+NH4]+ 480.241223 224.4
[M+K]+ 501.170558 211.1
[M+H-H2O]+ 445.204660 203.3
[M+HCOO]- 507.205601 222.1
[M+CH3COO]- 521.221251 221.3
[M+Na-2H]- 483.182066 212.4
[M]+ 462.20685142 212.3
[M]- 462.20794858 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.