CID 11843835

Chembl213108

Structural Information

Molecular Formula
C23H25FN2S
SMILES
CC1=CC(=CC=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4
InChI
InChI=1S/C23H25FN2S/c1-17-4-3-5-19(14-17)23-15-20(16-25-10-12-27-13-11-25)18(2)26(23)22-8-6-21(24)7-9-22/h3-9,14-15H,10-13,16H2,1-2H3
InChIKey
MLOXDJOOJSXCAM-UHFFFAOYSA-N
Compound name
4-[[1-(4-fluorophenyl)-2-methyl-5-(3-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.17224 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17952 191.6
[M+Na]+ 403.16146 199.4
[M-H]- 379.16496 200.3
[M+NH4]+ 398.20606 203.2
[M+K]+ 419.13540 191.3
[M+H-H2O]+ 363.16950 180.6
[M+HCOO]- 425.17044 203.8
[M+CH3COO]- 439.18609 200.7
[M+Na-2H]- 401.14691 186.8
[M]+ 380.17169 189.7
[M]- 380.17279 189.7
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.