CID 3022231

Brn 4712540

Structural Information

Molecular Formula
C13H9BrN4O3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C3=NN=NN3CC(=O)O)Br
InChI
InChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-16-17-18(13)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKey
XLLCREGXJYENGO-UHFFFAOYSA-N
Compound name
2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.9858 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.99308 175.1
[M+Na]+ 370.97502 179.3
[M+NH4]+ 366.01962 177.0
[M+K]+ 386.94896 183.4
[M-H]- 346.97852 176.2
[M+Na-2H]- 368.96047 178.4
[M]+ 347.98525 174.7
[M]- 347.98635 174.7
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.