CID 135418901

3h-1,2,4-triazol-3-one, 1,2-dihydro-2-methyl-5-phenyl-

Structural Information

Molecular Formula
C9H9N3O
SMILES
CN1C(=O)NC(=N1)C2=CC=CC=C2
InChI
InChI=1S/C9H9N3O/c1-12-9(13)10-8(11-12)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)
InChIKey
VVUPNBPFNVLLEH-UHFFFAOYSA-N
Compound name
2-methyl-5-phenyl-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

42
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 135.0
[M+Na]+ 198.06377 145.5
[M-H]- 174.06727 137.2
[M+NH4]+ 193.10837 152.4
[M+K]+ 214.03771 141.5
[M+H-H2O]+ 158.07181 126.8
[M+HCOO]- 220.07275 156.7
[M+CH3COO]- 234.08840 148.4
[M+Na-2H]- 196.04922 141.1
[M]+ 175.07400 134.3
[M]- 175.07510 134.3
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