CID 172053903

Mclf178

Structural Information

Molecular Formula
C19H18ClFN6O2
SMILES
CN1C(=NC=N1)CC(=O)N2CC3CC2C[C@@H]3C4=NC(=NO4)C5=CC(=C(C=C5)Cl)F
InChI
InChI=1S/C19H18ClFN6O2/c1-26-16(22-9-23-26)7-17(28)27-8-11-4-12(27)6-13(11)19-24-18(25-29-19)10-2-3-14(20)15(21)5-10/h2-3,5,9,11-13H,4,6-8H2,1H3/t11?,12?,13-/m0/s1
InChIKey
ZXSFCYMTBCBYOZ-BPCQOVAHSA-N
Compound name
1-[(5S)-5-[3-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12368 193.9
[M+Na]+ 439.10562 205.0
[M-H]- 415.10912 200.9
[M+NH4]+ 434.15022 204.4
[M+K]+ 455.07956 200.5
[M+H-H2O]+ 399.11366 183.5
[M+HCOO]- 461.11460 204.0
[M+CH3COO]- 475.13025 203.3
[M+Na-2H]- 437.09107 185.8
[M]+ 416.11585 199.5
[M]- 416.11695 199.5
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.