CID 75525548

1803607-39-7

Structural Information

Molecular Formula
C8H11F3N4S
SMILES
C1CNCCN(C1)C2=NN=C(S2)C(F)(F)F
InChI
InChI=1S/C8H11F3N4S/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15/h12H,1-5H2
InChIKey
SOEBDXCZEZDYPC-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06566 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07294 147.9
[M+Na]+ 275.05488 153.2
[M+NH4]+ 270.09948 151.9
[M+K]+ 291.02882 150.9
[M-H]- 251.05838 144.0
[M+Na-2H]- 273.04033 150.6
[M]+ 252.06511 147.5
[M]- 252.06621 147.5
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

No patent data available for this compound.