CID 3039311

50369-39-6

Structural Information

Molecular Formula
C9H9N3O
SMILES
CN1C(=NNC1=O)C2=CC=CC=C2
InChI
InChI=1S/C9H9N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
InChIKey
OKFGHQWHWBSJHA-UHFFFAOYSA-N
Compound name
4-methyl-3-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

18
Patents

175.07455 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 136.0
[M+Na]+ 198.06377 150.0
[M+NH4]+ 193.10837 143.5
[M+K]+ 214.03771 145.7
[M-H]- 174.06727 137.6
[M+Na-2H]- 196.04922 144.1
[M]+ 175.07400 138.3
[M]- 175.07510 138.3
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