CID 136111527

214980-87-7

Structural Information

Molecular Formula
C8H6N4O3
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)NN=N2
InChI
InChI=1S/C8H6N4O3/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)
InChIKey
NXAYPFTUBHHJQK-UHFFFAOYSA-N
Compound name
4-(5-oxo-1H-tetrazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

206.04399 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.051266 140.8
[M+Na]+ 229.033208 150.9
[M-H]- 205.036714 140.7
[M+NH4]+ 224.077813 154.5
[M+K]+ 245.007148 147.1
[M+H-H2O]+ 189.041250 132.2
[M+HCOO]- 251.042191 159.5
[M+CH3COO]- 265.057841 178.0
[M+Na-2H]- 227.018656 145.7
[M]+ 206.04344142 139.9
[M]- 206.04453858 139.9
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