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]+ 243.10878 153.6
[M+Na]+ 265.09072 161.6
[M-H]- 241.09422 152.9
[M+NH4]+ 260.13532 168.2
[M+K]+ 281.06466 161.2
[M+H-H2O]+ 225.09876 146.5
[M+HCOO]- 287.09970 172.2
[M+CH3COO]- 301.11535 191.0
[M+Na-2H]- 263.07617 156.7
[M]+ 242.10095 156.1
[M]- 242.10205 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.