CID 2120275

749920-55-6

Structural Information

Molecular Formula
C8H5IN4O2
SMILES
C1=CC(=C(C=C1I)C(=O)O)N2C=NN=N2
InChI
InChI=1S/C8H5IN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKey
SPRAXFHDMAPZNE-UHFFFAOYSA-N
Compound name
5-iodo-2-(tetrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.9457 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.95298 144.8
[M+Na]+ 338.93492 147.8
[M-H]- 314.93842 138.9
[M+NH4]+ 333.97952 154.5
[M+K]+ 354.90886 150.5
[M+H-H2O]+ 298.94296 132.5
[M+HCOO]- 360.94390 159.6
[M+CH3COO]- 374.95955 190.2
[M+Na-2H]- 336.92037 138.6
[M]+ 315.94515 142.5
[M]- 315.94625 142.5
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

No patent data available for this compound.