CID 9797661

633317-53-0

Structural Information

Molecular Formula
C18H19ClFN3
SMILES
C1CC1C2=NN=C(N2C3CC3)C4(CC(C4)F)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2
InChIKey
OGYZYOKAXYFLIU-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

111
Patents

331.12515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13243 175.4
[M+Na]+ 354.11437 183.4
[M-H]- 330.11787 183.7
[M+NH4]+ 349.15897 174.2
[M+K]+ 370.08831 180.8
[M+H-H2O]+ 314.12241 163.2
[M+HCOO]- 376.12335 186.8
[M+CH3COO]- 390.13900 182.8
[M+Na-2H]- 352.09982 173.8
[M]+ 331.12460 185.1
[M]- 331.12570 185.1
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