CID 3160219

1030605-63-0

Structural Information

Molecular Formula
C11H12N2O3
SMILES
CC1=C(C(=NN1)C)CC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C11H12N2O3/c1-6-9(7(2)13-12-6)5-8-3-4-10(16-8)11(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
NPBZTOKSEXKKAG-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

220.0848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.092076 146.1
[M+Na]+ 243.074018 156.4
[M-H]- 219.077524 149.8
[M+NH4]+ 238.118623 163.1
[M+K]+ 259.047958 154.1
[M+H-H2O]+ 203.082060 139.7
[M+HCOO]- 265.083001 167.7
[M+CH3COO]- 279.098651 183.0
[M+Na-2H]- 241.059466 148.1
[M]+ 220.08425142 149.2
[M]- 220.08534858 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.