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 169.6
[M+Na]+ 338.09338 184.0
[M+NH4]+ 333.13798 178.3
[M+K]+ 354.06732 176.7
[M-H]- 314.09688 177.3
[M+Na-2H]- 336.07883 176.3
[M]+ 315.10361 174.4
[M]- 315.10471 174.4
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