CID 69163105

Sodium 5-({[(tert-butoxy)carbonyl]amino}methyl)-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C9H14N4O4
SMILES
CC(C)(C)OC(=O)NCC1=NC(=NN1)C(=O)O
InChI
InChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)10-4-5-11-6(7(14)15)13-12-5/h4H2,1-3H3,(H,10,16)(H,14,15)(H,11,12,13)
InChIKey
RMFDVKLVHPGCRK-UHFFFAOYSA-N
Compound name
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

242.1015 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10878 154.4
[M+Na]+ 265.09072 161.0
[M-H]- 241.09422 151.9
[M+NH4]+ 260.13532 167.9
[M+K]+ 281.06466 159.8
[M+H-H2O]+ 225.09876 147.1
[M+HCOO]- 287.09970 171.5
[M+CH3COO]- 301.11535 187.4
[M+Na-2H]- 263.07617 157.6
[M]+ 242.10095 154.6
[M]- 242.10205 154.6
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

patents stripe