CID 3071337

Piperazine, 1-(1,4-benzodioxin-6-ylmethyl)-4-(1,3,4-thiadiazol-2-yl)-, dihydrochloride

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OC=CO3)C4=NN=CS4
InChI
InChI=1S/C15H16N4O2S/c1-2-13-14(21-8-7-20-13)9-12(1)10-18-3-5-19(6-4-18)15-17-16-11-22-15/h1-2,7-9,11H,3-6,10H2
InChIKey
BXHPDPWULFNMME-UHFFFAOYSA-N
Compound name
2-[4-(1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

316.0994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10668 169.2
[M+Na]+ 339.08862 177.1
[M-H]- 315.09212 175.3
[M+NH4]+ 334.13322 178.5
[M+K]+ 355.06256 174.3
[M+H-H2O]+ 299.09666 159.4
[M+HCOO]- 361.09760 178.5
[M+CH3COO]- 375.11325 178.9
[M+Na-2H]- 337.07407 171.2
[M]+ 316.09885 169.0
[M]- 316.09995 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