CID 5274713

1-[[5-(2-fluorophenyl)-2-methyl-1-(1-naphthyl)pyrrol-3-yl]methyl]-4-methyl-piperazine

Structural Information

Molecular Formula
C27H28FN3
SMILES
CC1=C(C=C(N1C2=CC=CC3=CC=CC=C32)C4=CC=CC=C4F)CN5CCN(CC5)C
InChI
InChI=1S/C27H28FN3/c1-20-22(19-30-16-14-29(2)15-17-30)18-27(24-11-5-6-12-25(24)28)31(20)26-13-7-9-21-8-3-4-10-23(21)26/h3-13,18H,14-17,19H2,1-2H3
InChIKey
XCXTWWATCNNTFS-UHFFFAOYSA-N
Compound name
1-[[5-(2-fluorophenyl)-2-methyl-1-naphthalen-1-ylpyrrol-3-yl]methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.2267 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23398 206.3
[M+Na]+ 436.21592 214.3
[M-H]- 412.21942 214.3
[M+NH4]+ 431.26052 214.8
[M+K]+ 452.18986 204.5
[M+H-H2O]+ 396.22396 192.1
[M+HCOO]- 458.22490 220.7
[M+CH3COO]- 472.24055 214.0
[M+Na-2H]- 434.20137 204.1
[M]+ 413.22615 203.5
[M]- 413.22725 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.