CID 15958362

Chembl379425

Structural Information

Molecular Formula
C12H9ClN4O3
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)CC(=O)C2=NNN=N2)Cl
InChI
InChI=1S/C12H9ClN4O3/c13-9-4-2-1-3-8(9)10(19)5-7(18)6-11(20)12-14-16-17-15-12/h1-4H,5-6H2,(H,14,15,16,17)
InChIKey
HTHPAIAOTUPTQZ-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-5-(2H-tetrazol-5-yl)pentane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.03632 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04360 160.2
[M+Na]+ 315.02554 168.3
[M-H]- 291.02904 160.5
[M+NH4]+ 310.07014 171.3
[M+K]+ 330.99948 163.4
[M+H-H2O]+ 275.03358 150.7
[M+HCOO]- 337.03452 172.7
[M+CH3COO]- 351.05017 195.7
[M+Na-2H]- 313.01099 161.8
[M]+ 292.03577 162.0
[M]- 292.03687 162.0
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

No patent data available for this compound.