CID 103127223

1694220-62-6

Structural Information

Molecular Formula
C12H18N4O4
SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NNN=C2C(=O)O
InChI
InChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)16-6-4-5-7(16)8-9(10(17)18)14-15-13-8/h7H,4-6H2,1-3H3,(H,17,18)(H,13,14,15)
InChIKey
QHDCLZHHOOVMIS-UHFFFAOYSA-N
Compound name
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1328 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.140076 166.0
[M+Na]+ 305.122018 172.1
[M-H]- 281.125524 165.5
[M+NH4]+ 300.166623 178.5
[M+K]+ 321.095958 170.5
[M+H-H2O]+ 265.130060 158.2
[M+HCOO]- 327.131001 179.1
[M+CH3COO]- 341.146651 192.3
[M+Na-2H]- 303.107466 164.5
[M]+ 282.13225142 164.6
[M]- 282.13334858 164.6
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.