CID 28762

17766-79-9

Structural Information

Molecular Formula
C17H21N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=NC=CS3
InChI
InChI=1S/C17H21N3O4S/c1-22-13-10-12(11-14(23-2)15(13)24-3)16(21)19-5-7-20(8-6-19)17-18-4-9-25-17/h4,9-11H,5-8H2,1-3H3
InChIKey
KGVWLYQGSGWMFD-UHFFFAOYSA-N
Compound name
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12527 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13255 184.0
[M+Na]+ 386.11449 190.9
[M-H]- 362.11799 190.0
[M+NH4]+ 381.15909 194.7
[M+K]+ 402.08843 187.6
[M+H-H2O]+ 346.12253 174.5
[M+HCOO]- 408.12347 196.4
[M+CH3COO]- 422.13912 211.8
[M+Na-2H]- 384.09994 180.9
[M]+ 363.12472 187.8
[M]- 363.12582 187.8
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.