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]+ 225.08699 147.1
[M+Na]+ 247.06893 153.7
[M-H]- 223.07243 150.2
[M+NH4]+ 242.11353 161.9
[M+K]+ 263.04287 152.9
[M+H-H2O]+ 207.07697 139.5
[M+HCOO]- 269.07791 164.4
[M+CH3COO]- 283.09356 183.7
[M+Na-2H]- 245.05438 149.5
[M]+ 224.07916 145.5
[M]- 224.08026 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.