CID 493426

Chembl320040

Structural Information

Molecular Formula
C12H9N5O2
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C3=NNN=N3
InChI
InChI=1S/C12H9N5O2/c18-10(5-11(19)12-14-16-17-15-12)8-6-13-9-4-2-1-3-7(8)9/h1-4,6,13H,5H2,(H,14,15,16,17)
InChIKey
MDDSGQRWLCNBFO-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)-3-(2H-tetrazol-5-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

255.07562 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08290 154.8
[M+Na]+ 278.06484 164.1
[M-H]- 254.06834 154.6
[M+NH4]+ 273.10944 167.5
[M+K]+ 294.03878 159.1
[M+H-H2O]+ 238.07288 145.4
[M+HCOO]- 300.07382 171.8
[M+CH3COO]- 314.08947 165.3
[M+Na-2H]- 276.05029 158.2
[M]+ 255.07507 154.6
[M]- 255.07617 154.6
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.