CID 167738009

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

Structural Information

Molecular Formula
C9H14N4O4
SMILES
CC(C)(C)OC(=O)NC1=C(N(N=N1)C)C(=O)O
InChI
InChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)10-6-5(7(14)15)13(4)12-11-6/h1-4H3,(H,10,16)(H,14,15)
InChIKey
DHOYSNBYORSICR-UHFFFAOYSA-N
Compound name
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.1015 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.108776 153.6
[M+Na]+ 265.090718 161.6
[M-H]- 241.094224 152.9
[M+NH4]+ 260.135323 168.2
[M+K]+ 281.064658 161.2
[M+H-H2O]+ 225.098760 146.5
[M+HCOO]- 287.099701 172.2
[M+CH3COO]- 301.115351 191.0
[M+Na-2H]- 263.076166 156.7
[M]+ 242.10095142 156.1
[M]- 242.10204858 156.1
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.