CID 3022227

Brn 4718923

Structural Information

Molecular Formula
C13H9N5O5
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)C3=NN(N=N3)CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9N5O5/c19-12(20)7-17-15-13(14-16-17)11-6-5-10(23-11)8-3-1-2-4-9(8)18(21)22/h1-6H,7H2,(H,19,20)
InChIKey
KCUVIVFNDQYVSZ-UHFFFAOYSA-N
Compound name
2-[5-[5-(2-nitrophenyl)furan-2-yl]tetrazol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06036 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06764 164.2
[M+Na]+ 338.04958 172.5
[M-H]- 314.05308 170.5
[M+NH4]+ 333.09418 173.3
[M+K]+ 354.02352 166.1
[M+H-H2O]+ 298.05762 158.9
[M+HCOO]- 360.05856 186.0
[M+CH3COO]- 374.07421 194.7
[M+Na-2H]- 336.03503 170.3
[M]+ 315.05981 166.1
[M]- 315.06091 166.1
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.