CID 33782579

1152934-08-1

Structural Information

Molecular Formula
C15H18N2O2
SMILES
CC(C)(C)C1=NN(C=C1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2/c1-15(2,3)13-12(14(18)19)10-17(16-13)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKey
ICNBECBCVBRUIP-UHFFFAOYSA-N
Compound name
1-benzyl-3-tert-butylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.13684 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 160.8
[M+Na]+ 281.12606 172.7
[M+NH4]+ 276.17066 167.2
[M+K]+ 297.10000 169.4
[M-H]- 257.12956 161.8
[M+Na-2H]- 279.11151 167.0
[M]+ 258.13629 162.7
[M]- 258.13739 162.7
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.