CID 5274712

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

Structural Information

Molecular Formula
C26H25FN2S
SMILES
CC1=C(C=C(N1C2=CC=CC3=CC=CC=C32)C4=CC=CC=C4F)CN5CCSCC5
InChI
InChI=1S/C26H25FN2S/c1-19-21(18-28-13-15-30-16-14-28)17-26(23-10-4-5-11-24(23)27)29(19)25-12-6-8-20-7-2-3-9-22(20)25/h2-12,17H,13-16,18H2,1H3
InChIKey
VODVANKYYVXTDV-UHFFFAOYSA-N
Compound name
4-[[5-(2-fluorophenyl)-2-methyl-1-naphthalen-1-ylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.17224 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17952 200.9
[M+Na]+ 439.16146 209.6
[M-H]- 415.16496 210.4
[M+NH4]+ 434.20606 211.7
[M+K]+ 455.13540 200.2
[M+H-H2O]+ 399.16950 189.2
[M+HCOO]- 461.17044 213.1
[M+CH3COO]- 475.18609 209.5
[M+Na-2H]- 437.14691 198.3
[M]+ 416.17169 199.9
[M]- 416.17279 199.9
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.