CID 119031181

1807914-40-4

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]+ 239.139016 154.9
[M+Na]+ 261.120958 160.3
[M-H]- 237.124464 157.8
[M+NH4]+ 256.165563 169.3
[M+K]+ 277.094898 159.5
[M+H-H2O]+ 221.129000 147.2
[M+HCOO]- 283.129941 170.2
[M+CH3COO]- 297.145591 189.2
[M+Na-2H]- 259.106406 155.0
[M]+ 238.13119142 152.7
[M]- 238.13228858 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.