CID 121301508

Pecavaptan

Structural Information

Molecular Formula
C22H19Cl2F3N6O3
SMILES
C[C@@H](C1=NC(=NN1C2=CC(=CC=C2)Cl)CN3C(=O)N(C(=N3)C4=CC=C(C=C4)Cl)C[C@@H](C(F)(F)F)O)O
InChI
InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1
InChIKey
AZXOTZCWQDJCLY-SJCJKPOMSA-N
Compound name
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

81
Patents

542.0848 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.09208 212.7
[M+Na]+ 565.07402 223.8
[M-H]- 541.07752 214.0
[M+NH4]+ 560.11862 213.8
[M+K]+ 581.04796 215.0
[M+H-H2O]+ 525.08206 198.9
[M+HCOO]- 587.08300 213.1
[M+CH3COO]- 601.09865 218.5
[M+Na-2H]- 563.05947 207.5
[M]+ 542.08425 216.7
[M]- 542.08535 216.7
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