CID 132085809

Chembl4636289

Structural Information

Molecular Formula
C19H18N2S
SMILES
CC1=C(C=CC=C1C2=NC3=C(S2)CNCC3)C4=CC=CC=C4
InChI
InChI=1S/C19H18N2S/c1-13-15(14-6-3-2-4-7-14)8-5-9-16(13)19-21-17-10-11-20-12-18(17)22-19/h2-9,20H,10-12H2,1H3
InChIKey
DISXBCWMOVBSKF-UHFFFAOYSA-N
Compound name
2-(2-methyl-3-phenylphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

306.11908 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12636 170.3
[M+Na]+ 329.10830 178.9
[M-H]- 305.11180 177.1
[M+NH4]+ 324.15290 185.3
[M+K]+ 345.08224 171.2
[M+H-H2O]+ 289.11634 161.9
[M+HCOO]- 351.11728 183.5
[M+CH3COO]- 365.13293 180.8
[M+Na-2H]- 327.09375 171.1
[M]+ 306.11853 168.4
[M]- 306.11963 168.4
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