CID 512363

Chembl149229

Structural Information

Molecular Formula
C17H18N2S
SMILES
CC1=CC=C(N2C1=NC=C2CSCC3=CC=CC=C3)C
InChI
InChI=1S/C17H18N2S/c1-13-8-9-14(2)19-16(10-18-17(13)19)12-20-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKey
IAEKTUPWWDILME-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-5,8-dimethylimidazo[1,2-a]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.11908 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12636 164.7
[M+Na]+ 305.10830 176.2
[M-H]- 281.11180 170.7
[M+NH4]+ 300.15290 182.2
[M+K]+ 321.08224 169.8
[M+H-H2O]+ 265.11634 156.8
[M+HCOO]- 327.11728 182.7
[M+CH3COO]- 341.13293 177.3
[M+Na-2H]- 303.09375 167.2
[M]+ 282.11853 170.5
[M]- 282.11963 170.5
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

No patent data available for this compound.