CID 511750

Chembl98095

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CC1=CC=CC2=NC=C(N12)CSCC(CO)O
InChI
InChI=1S/C12H16N2O2S/c1-9-3-2-4-12-13-5-10(14(9)12)7-17-8-11(16)6-15/h2-5,11,15-16H,6-8H2,1H3
InChIKey
KJWNOBZTRPUBFU-UHFFFAOYSA-N
Compound name
3-[(5-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.09325 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10053 155.1
[M+Na]+ 275.08247 164.6
[M-H]- 251.08597 155.1
[M+NH4]+ 270.12707 172.3
[M+K]+ 291.05641 160.0
[M+H-H2O]+ 235.09051 148.9
[M+HCOO]- 297.09145 169.6
[M+CH3COO]- 311.10710 188.6
[M+Na-2H]- 273.06792 156.9
[M]+ 252.09270 159.9
[M]- 252.09380 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.