CID 46739303

Methyl 5-t-butyl-1-phenyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C15H18N2O2
SMILES
CC(C)(C)C1=C(C=NN1C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C15H18N2O2/c1-15(2,3)13-12(14(18)19-4)10-16-17(13)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKey
GHVOXYXDHFHPKX-UHFFFAOYSA-N
Compound name
methyl 5-tert-butyl-1-phenylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.13684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 160.6
[M+Na]+ 281.12606 169.1
[M-H]- 257.12956 165.3
[M+NH4]+ 276.17066 176.9
[M+K]+ 297.10000 166.4
[M+H-H2O]+ 241.13410 152.8
[M+HCOO]- 303.13504 180.9
[M+CH3COO]- 317.15069 195.6
[M+Na-2H]- 279.11151 163.9
[M]+ 258.13629 163.6
[M]- 258.13739 163.6
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

patents stripe