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]+ 210.042856 143.1
[M+Na]+ 232.024798 151.8
[M-H]- 208.028304 142.8
[M+NH4]+ 227.069403 157.1
[M+K]+ 247.998738 145.4
[M+H-H2O]+ 192.032840 135.1
[M+HCOO]- 254.033781 154.9
[M+CH3COO]- 268.049431 153.9
[M+Na-2H]- 230.010246 149.0
[M]+ 209.03503142 138.8
[M]- 209.03612858 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