CID 132371380

4-formyl-1-(oxan-4-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H12N2O4
SMILES
C1COCCC1N2C=C(C(=N2)C(=O)O)C=O
InChI
InChI=1S/C10H12N2O4/c13-6-7-5-12(11-9(7)10(14)15)8-1-3-16-4-2-8/h5-6,8H,1-4H2,(H,14,15)
InChIKey
VKPCUFDNMSTVBF-UHFFFAOYSA-N
Compound name
4-formyl-1-(oxan-4-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.07971 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.086986 147.1
[M+Na]+ 247.068928 153.7
[M-H]- 223.072434 150.2
[M+NH4]+ 242.113533 161.9
[M+K]+ 263.042868 152.9
[M+H-H2O]+ 207.076970 139.5
[M+HCOO]- 269.077911 164.4
[M+CH3COO]- 283.093561 183.7
[M+Na-2H]- 245.054376 149.5
[M]+ 224.07916142 145.5
[M]- 224.08025858 145.5
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.