CID 129723

Skf-105561

Structural Information

Molecular Formula
C18H17N3S
SMILES
CSC1=CC=C(C=C1)C2=C(N3CCCC3=N2)C4=CC=NC=C4
InChI
InChI=1S/C18H17N3S/c1-22-15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3
InChIKey
KRMOKGAZOYGDLF-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

307.11432 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12160 171.4
[M+Na]+ 330.10354 182.0
[M-H]- 306.10704 179.3
[M+NH4]+ 325.14814 187.9
[M+K]+ 346.07748 175.8
[M+H-H2O]+ 290.11158 163.0
[M+HCOO]- 352.11252 187.5
[M+CH3COO]- 366.12817 183.2
[M+Na-2H]- 328.08899 170.5
[M]+ 307.11377 173.9
[M]- 307.11487 173.9
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