CID 3011415

Schembl2960451

Structural Information

Molecular Formula
C28H26F3N3
SMILES
CC1=C(C=C(N1C2=C(C=C(C=C2)F)F)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H26F3N3/c1-20-22(19-32-13-15-33(16-14-32)25-10-7-23(29)8-11-25)17-28(21-5-3-2-4-6-21)34(20)27-12-9-24(30)18-26(27)31/h2-12,17-18H,13-16,19H2,1H3
InChIKey
PUHBVPHFGWBLSO-UHFFFAOYSA-N
Compound name
1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

461.2079 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.21518 216.5
[M+Na]+ 484.19712 224.0
[M-H]- 460.20062 223.9
[M+NH4]+ 479.24172 221.7
[M+K]+ 500.17106 213.3
[M+H-H2O]+ 444.20516 199.7
[M+HCOO]- 506.20610 228.4
[M+CH3COO]- 520.22175 222.7
[M+Na-2H]- 482.18257 210.2
[M]+ 461.20735 209.9
[M]- 461.20845 209.9
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