CID 165936437

2-{[(tert-butoxy)carbonyl]amino}-2-[1-(4-fluorophenyl)-3,5-dimethyl-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C18H22FN3O4
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)F)C)C(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H22FN3O4/c1-10-14(15(16(23)24)20-17(25)26-18(3,4)5)11(2)22(21-10)13-8-6-12(19)7-9-13/h6-9,15H,1-5H3,(H,20,25)(H,23,24)
InChIKey
OOPGIMGFGDRSPH-UHFFFAOYSA-N
Compound name
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.15942 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16670 184.7
[M+Na]+ 386.14864 191.5
[M-H]- 362.15214 187.2
[M+NH4]+ 381.19324 195.7
[M+K]+ 402.12258 188.9
[M+H-H2O]+ 346.15668 176.0
[M+HCOO]- 408.15762 201.0
[M+CH3COO]- 422.17327 217.0
[M+Na-2H]- 384.13409 182.8
[M]+ 363.15887 186.6
[M]- 363.15997 186.6
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.