CID 23661573

Chembl396353

Structural Information

Molecular Formula
C17H17IN2S
SMILES
CC1=CC(=CN2C1=NC=C2CSCCC3=CC=CC=C3)I
InChI
InChI=1S/C17H17IN2S/c1-13-9-15(18)11-20-16(10-19-17(13)20)12-21-8-7-14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3
InChIKey
HRWJCJGJSJZRJI-UHFFFAOYSA-N
Compound name
6-iodo-8-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.01572 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02300 171.4
[M+Na]+ 431.00494 175.3
[M-H]- 407.00844 169.7
[M+NH4]+ 426.04954 183.2
[M+K]+ 446.97888 174.7
[M+H-H2O]+ 391.01298 159.9
[M+HCOO]- 453.01392 184.4
[M+CH3COO]- 467.02957 179.3
[M+Na-2H]- 428.99039 162.6
[M]+ 408.01517 174.3
[M]- 408.01627 174.3
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

No patent data available for this compound.