CID 2455

223499-30-7

Structural Information

Molecular Formula
C15H9F6N5OS
SMILES
CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)
InChIKey
XPRZIORDEVHURQ-UHFFFAOYSA-N
Compound name
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

83
References

145
Patents

421.0432 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05048 186.2
[M+Na]+ 444.03242 190.6
[M+NH4]+ 439.07702 186.6
[M+K]+ 460.00636 189.1
[M-H]- 420.03592 180.4
[M+Na-2H]- 442.01787 187.8
[M]+ 421.04265 185.0
[M]- 421.04375 185.0
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