CID 171470

55745-35-2

Structural Information

Molecular Formula
C16H19N3OS
SMILES
C1COC2=C1C=C(C=C2)CN3CCN(CC3)C4=NC=CS4
InChI
InChI=1S/C16H19N3OS/c1-2-15-14(3-9-20-15)11-13(1)12-18-5-7-19(8-6-18)16-17-4-10-21-16/h1-2,4,10-11H,3,5-9,12H2
InChIKey
PZGCFBVHUMLXBW-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

301.12488 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.132156 167.7
[M+Na]+ 324.114098 175.2
[M-H]- 300.117604 174.9
[M+NH4]+ 319.158703 182.5
[M+K]+ 340.088038 171.8
[M+H-H2O]+ 284.122140 159.5
[M+HCOO]- 346.123081 179.7
[M+CH3COO]- 360.138731 178.3
[M+Na-2H]- 322.099546 166.1
[M]+ 301.12433142 166.8
[M]- 301.12542858 166.8
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