CID 3087750

Brn 4184107

Structural Information

Molecular Formula
C9H8FN3O
SMILES
CN1C(=NNC1=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C9H8FN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKey
VWNZCRPRNPRKND-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

193.06514 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.07242 140.0
[M+Na]+ 216.05436 153.2
[M+NH4]+ 211.09896 146.5
[M+K]+ 232.02830 149.2
[M-H]- 192.05786 140.0
[M+Na-2H]- 214.03981 146.9
[M]+ 193.06459 141.6
[M]- 193.06569 141.6
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