CID 119031181

Rac-(2r,3r)-2-[1-(propan-2-yl)-1h-pyrazol-5-yl]oxane-3-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CC(C)N1C(=CC=N1)[C@H]2[C@@H](CCCO2)C(=O)O
InChI
InChI=1S/C12H18N2O3/c1-8(2)14-10(5-6-13-14)11-9(12(15)16)4-3-7-17-11/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,15,16)/t9-,11-/m1/s1
InChIKey
SRZRWQOXSICNOC-MWLCHTKSSA-N
Compound name
(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.13174 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 154.9
[M+Na]+ 261.12096 160.3
[M-H]- 237.12446 157.8
[M+NH4]+ 256.16556 169.3
[M+K]+ 277.09490 159.5
[M+H-H2O]+ 221.12900 147.2
[M+HCOO]- 283.12994 170.2
[M+CH3COO]- 297.14559 189.2
[M+Na-2H]- 259.10641 155.0
[M]+ 238.13119 152.7
[M]- 238.13229 152.7
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.