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]+ 243.108776 154.4
[M+Na]+ 265.090718 161.0
[M-H]- 241.094224 151.9
[M+NH4]+ 260.135323 167.9
[M+K]+ 281.064658 159.8
[M+H-H2O]+ 225.098760 147.1
[M+HCOO]- 287.099701 171.5
[M+CH3COO]- 301.115351 187.4
[M+Na-2H]- 263.076166 157.6
[M]+ 242.10095142 154.6
[M]- 242.10204858 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