CID 511757

3-(benzylsulfanylmethyl)imidazo[1,2-a]pyrimidine

Structural Information

Molecular Formula
C14H13N3S
SMILES
C1=CC=C(C=C1)CSCC2=CN=C3N2C=CC=N3
InChI
InChI=1S/C14H13N3S/c1-2-5-12(6-3-1)10-18-11-13-9-16-14-15-7-4-8-17(13)14/h1-9H,10-11H2
InChIKey
OYVABCCPGYNGIR-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)imidazo[1,2-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.08302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09030 154.6
[M+Na]+ 278.07224 165.9
[M-H]- 254.07574 159.0
[M+NH4]+ 273.11684 171.3
[M+K]+ 294.04618 159.9
[M+H-H2O]+ 238.08028 146.2
[M+HCOO]- 300.08122 172.5
[M+CH3COO]- 314.09687 167.2
[M+Na-2H]- 276.05769 160.1
[M]+ 255.08247 159.1
[M]- 255.08357 159.1
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.