CID 469053

Schembl7378897

Structural Information

Molecular Formula
C20H19N3O2S
SMILES
CC(=O)OCSC1=CC=C(C=C1)C2=C(N3CCCC3=N2)C4=CC=NC=C4
InChI
InChI=1S/C20H19N3O2S/c1-14(24)25-13-26-17-6-4-15(5-7-17)19-20(16-8-10-21-11-9-16)23-12-2-3-18(23)22-19/h4-11H,2-3,12-13H2,1H3
InChIKey
PJLZDXOWFZEPCB-UHFFFAOYSA-N
Compound name
[4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylmethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

365.1198 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12708 186.7
[M+Na]+ 388.10902 195.6
[M-H]- 364.11252 194.4
[M+NH4]+ 383.15362 200.4
[M+K]+ 404.08296 190.3
[M+H-H2O]+ 348.11706 178.0
[M+HCOO]- 410.11800 201.6
[M+CH3COO]- 424.13365 197.0
[M+Na-2H]- 386.09447 184.3
[M]+ 365.11925 191.2
[M]- 365.12035 191.2
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

patents stripe