CID 86811672

Rac-(2r,3r)-2-(1-ethyl-1h-pyrazol-4-yl)oxane-3-carboxylic acid

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CCN1C=C(C=N1)[C@H]2[C@@H](CCCO2)C(=O)O
InChI
InChI=1S/C11H16N2O3/c1-2-13-7-8(6-12-13)10-9(11(14)15)4-3-5-16-10/h6-7,9-10H,2-5H2,1H3,(H,14,15)/t9-,10+/m1/s1
InChIKey
GLCZJVBGCBLVOP-ZJUUUORDSA-N
Compound name
(2R,3R)-2-(1-ethylpyrazol-4-yl)oxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.11609 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.123366 150.3
[M+Na]+ 247.105308 156.3
[M-H]- 223.108814 153.2
[M+NH4]+ 242.149913 165.3
[M+K]+ 263.079248 155.3
[M+H-H2O]+ 207.113350 142.6
[M+HCOO]- 269.114291 166.9
[M+CH3COO]- 283.129941 185.3
[M+Na-2H]- 245.090756 152.0
[M]+ 224.11554142 148.3
[M]- 224.11663858 148.3
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.