CID 71697341

1481698-39-8

Structural Information

Molecular Formula
C14H19F3N4O4
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C(=C(N=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H19F3N4O4/c1-13(2,3)25-12(24)20-6-4-8(5-7-20)21-10(14(15,16)17)9(11(22)23)18-19-21/h8H,4-7H2,1-3H3,(H,22,23)
InChIKey
AKCKTRGTWQHJAB-UHFFFAOYSA-N
Compound name
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.13583 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14311 181.6
[M+Na]+ 387.12505 188.0
[M-H]- 363.12855 178.1
[M+NH4]+ 382.16965 189.8
[M+K]+ 403.09899 185.5
[M+H-H2O]+ 347.13309 171.1
[M+HCOO]- 409.13403 188.4
[M+CH3COO]- 423.14968 209.8
[M+Na-2H]- 385.11050 180.2
[M]+ 364.13528 176.9
[M]- 364.13638 176.9
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.