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

5
Patents

316.0994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.106676 169.2
[M+Na]+ 339.088618 177.1
[M-H]- 315.092124 175.3
[M+NH4]+ 334.133223 178.5
[M+K]+ 355.062558 174.3
[M+H-H2O]+ 299.096660 159.4
[M+HCOO]- 361.097601 178.5
[M+CH3COO]- 375.113251 178.9
[M+Na-2H]- 337.074066 171.2
[M]+ 316.09885142 169.0
[M]- 316.09994858 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