CID 122155802

Rac-(2r,3s)-4-ethyl-3-(1-methyl-1h-pyrazol-4-yl)-5-oxomorpholine-2-carboxylic acid

Structural Information

Molecular Formula
C11H15N3O4
SMILES
CCN1[C@@H]([C@H](OCC1=O)C(=O)O)C2=CN(N=C2)C
InChI
InChI=1S/C11H15N3O4/c1-3-14-8(15)6-18-10(11(16)17)9(14)7-4-12-13(2)5-7/h4-5,9-10H,3,6H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKey
QDAWNIJSBXAFAR-ZJUUUORDSA-N
Compound name
(2S,3R)-4-ethyl-3-(1-methylpyrazol-4-yl)-5-oxomorpholine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.10626 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11354 156.5
[M+Na]+ 276.09548 164.5
[M-H]- 252.09898 158.8
[M+NH4]+ 271.14008 169.3
[M+K]+ 292.06942 163.2
[M+H-H2O]+ 236.10352 148.4
[M+HCOO]- 298.10446 172.0
[M+CH3COO]- 312.12011 192.2
[M+Na-2H]- 274.08093 156.7
[M]+ 253.10571 156.6
[M]- 253.10681 156.6
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.