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]+ 221.09208 146.1
[M+Na]+ 243.07402 156.4
[M-H]- 219.07752 149.8
[M+NH4]+ 238.11862 163.1
[M+K]+ 259.04796 154.1
[M+H-H2O]+ 203.08206 139.7
[M+HCOO]- 265.08300 167.7
[M+CH3COO]- 279.09865 183.0
[M+Na-2H]- 241.05947 148.1
[M]+ 220.08425 149.2
[M]- 220.08535 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.