CID 51347395

Dsm265

Structural Information

Molecular Formula
C14H12F7N5S
SMILES
CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F
InChI
InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
InChIKey
OIZSVTOIBNSVOS-UHFFFAOYSA-N
Compound name
2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

268
Patents

415.07016 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07744 178.8
[M+Na]+ 438.05938 193.2
[M-H]- 414.06288 174.7
[M+NH4]+ 433.10398 188.1
[M+K]+ 454.03332 184.5
[M+H-H2O]+ 398.06742 165.5
[M+HCOO]- 460.06836 186.1
[M+CH3COO]- 474.08401 223.7
[M+Na-2H]- 436.04483 179.1
[M]+ 415.06961 175.9
[M]- 415.07071 175.9
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