CID 62054207

5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H10N4O3
SMILES
CC1=CC(=NO1)CN2C(=C(N=N2)C(=O)O)C
InChI
InChI=1S/C9H10N4O3/c1-5-3-7(11-16-5)4-13-6(2)8(9(14)15)10-12-13/h3H,4H2,1-2H3,(H,14,15)
InChIKey
BMVUZHMNCQXAKK-UHFFFAOYSA-N
Compound name
5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07529 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08257 144.9
[M+Na]+ 245.06451 156.5
[M-H]- 221.06801 147.6
[M+NH4]+ 240.10911 159.7
[M+K]+ 261.03845 155.2
[M+H-H2O]+ 205.07255 136.9
[M+HCOO]- 267.07349 165.9
[M+CH3COO]- 281.08914 185.4
[M+Na-2H]- 243.04996 147.8
[M]+ 222.07474 150.1
[M]- 222.07584 150.1
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.