CID 132353852

5-formyl-1-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H5N3O3
SMILES
CN1C(=C(N=N1)C(=O)O)C=O
InChI
InChI=1S/C5H5N3O3/c1-8-3(2-9)4(5(10)11)6-7-8/h2H,1H3,(H,10,11)
InChIKey
XPNPNOFFLZDBAC-UHFFFAOYSA-N
Compound name
5-formyl-1-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.0331 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.040376 127.6
[M+Na]+ 178.022318 138.3
[M-H]- 154.025824 126.9
[M+NH4]+ 173.066923 145.9
[M+K]+ 193.996258 137.2
[M+H-H2O]+ 138.030360 120.8
[M+HCOO]- 200.031301 148.8
[M+CH3COO]- 214.046951 172.5
[M+Na-2H]- 176.007766 132.4
[M]+ 155.03255142 129.5
[M]- 155.03364858 129.5
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.