CID 6918277

Finrozole

Structural Information

Molecular Formula
C18H15FN4O
SMILES
C1=CC(=CC=C1C[C@@H]([C@@H](C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F
InChI
InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m0/s1
InChIKey
SLJZVZKQYSKYNV-ZWKOTPCHSA-N
Compound name
4-[(1R,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

402
Patents

322.123 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13028 173.5
[M+Na]+ 345.11222 181.7
[M-H]- 321.11572 174.0
[M+NH4]+ 340.15682 182.0
[M+K]+ 361.08616 174.3
[M+H-H2O]+ 305.12026 154.9
[M+HCOO]- 367.12120 186.4
[M+CH3COO]- 381.13685 180.8
[M+Na-2H]- 343.09767 173.7
[M]+ 322.12245 165.9
[M]- 322.12355 165.9
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