CID 748107

57709-34-9

Structural Information

Molecular Formula
C8H11F3N4S
SMILES
CN1CCN(CC1)C2=NN=C(S2)C(F)(F)F
InChI
InChI=1S/C8H11F3N4S/c1-14-2-4-15(5-3-14)7-13-12-6(16-7)8(9,10)11/h2-5H2,1H3
InChIKey
QJSFDLRMJWUTTC-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

252.06566 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07294 151.4
[M+Na]+ 275.05488 160.6
[M-H]- 251.05838 149.1
[M+NH4]+ 270.09948 165.7
[M+K]+ 291.02882 156.9
[M+H-H2O]+ 235.06292 140.7
[M+HCOO]- 297.06386 159.3
[M+CH3COO]- 311.07951 190.0
[M+Na-2H]- 273.04033 150.8
[M]+ 252.06511 146.3
[M]- 252.06621 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe