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 137.4
[M+Na]+ 216.05436 148.8
[M-H]- 192.05786 138.6
[M+NH4]+ 211.09896 154.3
[M+K]+ 232.02830 144.3
[M+H-H2O]+ 176.06240 128.5
[M+HCOO]- 238.06334 158.1
[M+CH3COO]- 252.07899 150.5
[M+Na-2H]- 214.03981 142.1
[M]+ 193.06459 136.0
[M]- 193.06569 136.0
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