CID 50986368

5-[(tert-butoxy)carbonyl]-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC(C)(C)OC(=O)C1CC(=NN1C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,18,19)
InChIKey
FQSBMRZGNJYKRT-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12665 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 166.6
[M+Na]+ 313.11587 173.1
[M-H]- 289.11937 169.6
[M+NH4]+ 308.16047 180.4
[M+K]+ 329.08981 171.0
[M+H-H2O]+ 273.12391 159.0
[M+HCOO]- 335.12485 183.5
[M+CH3COO]- 349.14050 197.7
[M+Na-2H]- 311.10132 167.6
[M]+ 290.12610 167.8
[M]- 290.12720 167.8
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.