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]+ 254.113536 156.5
[M+Na]+ 276.095478 164.5
[M-H]- 252.098984 158.8
[M+NH4]+ 271.140083 169.3
[M+K]+ 292.069418 163.2
[M+H-H2O]+ 236.103520 148.4
[M+HCOO]- 298.104461 172.0
[M+CH3COO]- 312.120111 192.2
[M+Na-2H]- 274.080926 156.7
[M]+ 253.10571142 156.6
[M]- 253.10680858 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.