CID 13093964

84586-29-8

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
C1C(=O)NNC(=N1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-11-5-8(14)12-13-9/h1-4H,5H2,(H,11,13)(H,12,14)
InChIKey
WQFMCFJICWZFTM-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

209.03558 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04286 143.1
[M+Na]+ 232.02480 151.8
[M-H]- 208.02830 142.8
[M+NH4]+ 227.06940 157.1
[M+K]+ 247.99874 145.4
[M+H-H2O]+ 192.03284 135.1
[M+HCOO]- 254.03378 154.9
[M+CH3COO]- 268.04943 153.9
[M+Na-2H]- 230.01025 149.0
[M]+ 209.03503 138.8
[M]- 209.03613 138.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe