CID 122164147

1807916-75-1

Structural Information

Molecular Formula
C12H20N4O2
SMILES
CN1C=C(C=N1)[C@@H]2[C@H](CC(=O)N2CCOC)CN
InChI
InChI=1S/C12H20N4O2/c1-15-8-10(7-14-15)12-9(6-13)5-11(17)16(12)3-4-18-2/h7-9,12H,3-6,13H2,1-2H3/t9-,12+/m1/s1
InChIKey
LQFRKNHPMOTZNZ-SKDRFNHKSA-N
Compound name
(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.15863 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.16591 158.8
[M+Na]+ 275.14785 166.7
[M-H]- 251.15135 161.6
[M+NH4]+ 270.19245 175.3
[M+K]+ 291.12179 164.1
[M+H-H2O]+ 235.15589 150.3
[M+HCOO]- 297.15683 179.5
[M+CH3COO]- 311.17248 197.3
[M+Na-2H]- 273.13330 157.4
[M]+ 252.15808 159.4
[M]- 252.15918 159.4
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.