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]+ 156.04038 127.6
[M+Na]+ 178.02232 138.3
[M-H]- 154.02582 126.9
[M+NH4]+ 173.06692 145.9
[M+K]+ 193.99626 137.2
[M+H-H2O]+ 138.03036 120.8
[M+HCOO]- 200.03130 148.8
[M+CH3COO]- 214.04695 172.5
[M+Na-2H]- 176.00777 132.4
[M]+ 155.03255 129.5
[M]- 155.03365 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.