CID 95328757

2126143-99-3

Structural Information

Molecular Formula
C11H12F2N2O
SMILES
CN1[C@@H]([C@H](CC1=O)N)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C11H12F2N2O/c1-15-10(16)5-9(14)11(15)6-2-3-7(12)8(13)4-6/h2-4,9,11H,5,14H2,1H3/t9-,11+/m0/s1
InChIKey
BBCYIDHKKXBMSZ-GXSJLCMTSA-N
Compound name
(4S,5R)-4-amino-5-(3,4-difluorophenyl)-1-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.09177 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.099046 146.5
[M+Na]+ 249.080988 156.4
[M-H]- 225.084494 149.7
[M+NH4]+ 244.125593 165.3
[M+K]+ 265.054928 152.3
[M+H-H2O]+ 209.089030 138.1
[M+HCOO]- 271.089971 167.1
[M+CH3COO]- 285.105621 192.9
[M+Na-2H]- 247.066436 146.3
[M]+ 226.09122142 141.7
[M]- 226.09231858 141.7
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.