CID 125448920

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

Structural Information

Molecular Formula
C14H20F2N4O4
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C(=C(N=N2)C(=O)O)C(F)F
InChI
InChI=1S/C14H20F2N4O4/c1-14(2,3)24-13(23)19-6-4-8(5-7-19)20-10(11(15)16)9(12(21)22)17-18-20/h8,11H,4-7H2,1-3H3,(H,21,22)
InChIKey
XSWVHLSMQYLRHS-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.14526 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15254 178.0
[M+Na]+ 369.13448 183.8
[M-H]- 345.13798 175.6
[M+NH4]+ 364.17908 186.8
[M+K]+ 385.10842 181.6
[M+H-H2O]+ 329.14252 167.8
[M+HCOO]- 391.14346 186.6
[M+CH3COO]- 405.15911 208.2
[M+Na-2H]- 367.11993 174.9
[M]+ 346.14471 174.6
[M]- 346.14581 174.6
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.