CID 645797

1011355-63-7

Structural Information

Molecular Formula
C5H4N6O2
SMILES
C1=NNC(=C1C(=O)O)N2C=NN=N2
InChI
InChI=1S/C5H4N6O2/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11/h1-2H,(H,6,8)(H,12,13)
InChIKey
QRWRAPLZMIQPNY-UHFFFAOYSA-N
Compound name
5-(tetrazol-1-yl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

180.03957 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04685 133.4
[M+Na]+ 203.02879 144.4
[M-H]- 179.03229 131.4
[M+NH4]+ 198.07339 147.0
[M+K]+ 219.00273 141.6
[M+H-H2O]+ 163.03683 123.9
[M+HCOO]- 225.03777 152.1
[M+CH3COO]- 239.05342 145.5
[M+Na-2H]- 201.01424 138.3
[M]+ 180.03902 133.5
[M]- 180.04012 133.5
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

patents stripe