CID 3063699

101477-51-4

Structural Information

Molecular Formula
C27H31FN2O3
SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)F)OC)OC
InChI
InChI=1S/C27H31FN2O3/c1-31-24-14-11-22(26(32-2)27(24)33-3)19-29-15-17-30(18-16-29)25(20-7-5-4-6-8-20)21-9-12-23(28)13-10-21/h4-14,25H,15-19H2,1-3H3
InChIKey
OYYQWWSAOLRGKA-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

450.23187 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23915 213.6
[M+Na]+ 473.22109 217.5
[M-H]- 449.22459 220.8
[M+NH4]+ 468.26569 218.5
[M+K]+ 489.19503 211.6
[M+H-H2O]+ 433.22913 198.9
[M+HCOO]- 495.23007 227.0
[M+CH3COO]- 509.24572 234.1
[M+Na-2H]- 471.20654 210.9
[M]+ 450.23132 212.4
[M]- 450.23242 212.4
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

patents stripe