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]+ 225.12337 150.3
[M+Na]+ 247.10531 156.3
[M-H]- 223.10881 153.2
[M+NH4]+ 242.14991 165.3
[M+K]+ 263.07925 155.3
[M+H-H2O]+ 207.11335 142.6
[M+HCOO]- 269.11429 166.9
[M+CH3COO]- 283.12994 185.3
[M+Na-2H]- 245.09076 152.0
[M]+ 224.11554 148.3
[M]- 224.11664 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.