CID 3011421

Schembl2960440

Structural Information

Molecular Formula
C27H26F2N4
SMILES
CC1=C(C=C(N1C2=C(C=C(C=C2)F)F)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=N5
InChI
InChI=1S/C27H26F2N4/c1-20-22(19-31-13-15-32(16-14-31)27-9-5-6-12-30-27)17-26(21-7-3-2-4-8-21)33(20)25-11-10-23(28)18-24(25)29/h2-12,17-18H,13-16,19H2,1H3
InChIKey
CQSOPQMQLDMUDX-UHFFFAOYSA-N
Compound name
1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

444.21255 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.21983 212.3
[M+Na]+ 467.20177 219.2
[M-H]- 443.20527 219.5
[M+NH4]+ 462.24637 216.6
[M+K]+ 483.17571 208.8
[M+H-H2O]+ 427.20981 195.6
[M+HCOO]- 489.21075 224.3
[M+CH3COO]- 503.22640 218.4
[M+Na-2H]- 465.18722 208.0
[M]+ 444.21200 206.4
[M]- 444.21310 206.4
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

No patent data available for this compound.