CID 132085903

Pmid30107136-compound-example46

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CC1=C(C=CC=C1C2=NC3=C(S2)CN(CC3)C[C@H](C)O)C4=CC=CC=C4
InChI
InChI=1S/C22H24N2OS/c1-15(25)13-24-12-11-20-21(14-24)26-22(23-20)19-10-6-9-18(16(19)2)17-7-4-3-5-8-17/h3-10,15,25H,11-14H2,1-2H3/t15-/m0/s1
InChIKey
HABSDVBVXAIOBF-HNNXBMFYSA-N
Compound name
(2S)-1-[2-(2-methyl-3-phenylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

364.16095 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16823 187.4
[M+Na]+ 387.15017 194.5
[M-H]- 363.15367 193.9
[M+NH4]+ 382.19477 199.9
[M+K]+ 403.12411 187.5
[M+H-H2O]+ 347.15821 178.5
[M+HCOO]- 409.15915 198.5
[M+CH3COO]- 423.17480 196.4
[M+Na-2H]- 385.13562 185.1
[M]+ 364.16040 187.5
[M]- 364.16150 187.5
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

patents stripe