CID 45792005

1-[(dimethylcarbamoyl)methyl]-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H10N4O3
SMILES
CN(C)C(=O)CN1C=C(N=N1)C(=O)O
InChI
InChI=1S/C7H10N4O3/c1-10(2)6(12)4-11-3-5(7(13)14)8-9-11/h3H,4H2,1-2H3,(H,13,14)
InChIKey
KPQKNPZQTZXPIY-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.07529 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.082566 140.6
[M+Na]+ 221.064508 148.5
[M-H]- 197.068014 140.9
[M+NH4]+ 216.109113 157.2
[M+K]+ 237.038448 148.8
[M+H-H2O]+ 181.072550 132.6
[M+HCOO]- 243.073491 161.8
[M+CH3COO]- 257.089141 186.0
[M+Na-2H]- 219.049956 143.7
[M]+ 198.07474142 142.6
[M]- 198.07583858 142.6
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.