CID 2731529

Ns00016004

Structural Information

Molecular Formula
C16H9F6N5S
SMILES
C1=CC=C(C=C1)N=NC2=NN=C(S2)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H9F6N5S/c17-15(18,19)9-6-10(16(20,21)22)8-12(7-9)23-13-25-27-14(28-13)26-24-11-4-2-1-3-5-11/h1-8H,(H,23,25)
InChIKey
ZQOIKTKKWDRVPX-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-5-phenyldiazenyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.04828 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.055556 186.3
[M+Na]+ 440.037498 196.4
[M-H]- 416.041004 189.3
[M+NH4]+ 435.082103 196.7
[M+K]+ 456.011438 189.3
[M+H-H2O]+ 400.045540 171.4
[M+HCOO]- 462.046481 201.2
[M+CH3COO]- 476.062131 229.9
[M+Na-2H]- 438.022946 189.5
[M]+ 417.04773142 182.2
[M]- 417.04882858 182.2
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

No patent data available for this compound.