CID 11843834

Chembl378611

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
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

patents stripe