CID 3087749

116114-20-6

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
CN1C(=NNC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H8ClN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKey
FMUWJXJGJZXYJN-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

209.03558 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04286 141.3
[M+Na]+ 232.02480 153.4
[M-H]- 208.02830 143.6
[M+NH4]+ 227.06940 158.5
[M+K]+ 247.99874 147.7
[M+H-H2O]+ 192.03284 133.6
[M+HCOO]- 254.03378 158.2
[M+CH3COO]- 268.04943 154.5
[M+Na-2H]- 230.01025 146.1
[M]+ 209.03503 142.8
[M]- 209.03613 142.8
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