CID 10862355

Chembl109331

Structural Information

Molecular Formula
C23H21FN4S
SMILES
C[C@H](C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(NC(=N3)SC)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1
InChIKey
VXPWQNBKEIVYIS-OAHLLOKOSA-N
Compound name
4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

404.1471 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15438 193.9
[M+Na]+ 427.13632 202.2
[M-H]- 403.13982 200.8
[M+NH4]+ 422.18092 202.0
[M+K]+ 443.11026 192.7
[M+H-H2O]+ 387.14436 182.5
[M+HCOO]- 449.14530 207.5
[M+CH3COO]- 463.16095 202.3
[M+Na-2H]- 425.12177 192.8
[M]+ 404.14655 193.3
[M]- 404.14765 193.3
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