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

5
Patents

315.10416 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.111436 169.2
[M+Na]+ 338.093378 176.7
[M-H]- 314.096884 176.6
[M+NH4]+ 333.137983 180.0
[M+K]+ 354.067318 174.0
[M+H-H2O]+ 298.101420 160.1
[M+HCOO]- 360.102361 179.6
[M+CH3COO]- 374.118011 179.4
[M+Na-2H]- 336.078826 171.2
[M]+ 315.10361142 169.0
[M]- 315.10470858 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