CID 3071335

Piperazine, 1-(1,4-benzodioxin-6-ylmethyl)-4-(2-thiazolyl)-, dihydrochloride, dihydrate

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OC=CO3)C4=NC=CS4
InChI
InChI=1S/C16H17N3O2S/c1-2-14-15(21-9-8-20-14)11-13(1)12-18-4-6-19(7-5-18)16-17-3-10-22-16/h1-3,8-11H,4-7,12H2
InChIKey
NLFNJTSCOWWFIQ-UHFFFAOYSA-N
Compound name
2-[4-(1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.10416 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 169.2
[M+Na]+ 338.09338 176.7
[M-H]- 314.09688 176.6
[M+NH4]+ 333.13798 180.0
[M+K]+ 354.06732 174.0
[M+H-H2O]+ 298.10142 160.1
[M+HCOO]- 360.10236 179.6
[M+CH3COO]- 374.11801 179.4
[M+Na-2H]- 336.07883 171.2
[M]+ 315.10361 169.0
[M]- 315.10471 169.0
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