CID 165938174

(2r)-2-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethyl)-1h-pyrazol-4-yl]butanoic acid

Structural Information

Molecular Formula
C13H18F3N3O4
SMILES
CC(C)(C)OC(=O)N[C@H](CCC1=C(NN=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(22)18-8(10(20)21)5-4-7-6-17-19-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)/t8-/m1/s1
InChIKey
BZSCTPILPAPKOB-MRVPVSSYSA-N
Compound name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.12494 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13222 173.4
[M+Na]+ 360.11416 178.6
[M-H]- 336.11766 168.0
[M+NH4]+ 355.15876 184.4
[M+K]+ 376.08810 176.5
[M+H-H2O]+ 320.12220 164.4
[M+HCOO]- 382.12314 184.8
[M+CH3COO]- 396.13879 205.2
[M+Na-2H]- 358.09961 173.4
[M]+ 337.12439 169.8
[M]- 337.12549 169.8
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.