CID 43088323

Methyl 3-{[(3,4-difluorophenyl)methyl]amino}propanoate

Structural Information

Molecular Formula
C11H13F2NO2
SMILES
COC(=O)CCNCC1=CC(=C(C=C1)F)F
InChI
InChI=1S/C11H13F2NO2/c1-16-11(15)4-5-14-7-8-2-3-9(12)10(13)6-8/h2-3,6,14H,4-5,7H2,1H3
InChIKey
VUSVBPSGPNINFQ-UHFFFAOYSA-N
Compound name
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.09143 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.098706 147.6
[M+Na]+ 252.080648 155.2
[M-H]- 228.084154 148.7
[M+NH4]+ 247.125253 165.6
[M+K]+ 268.054588 152.8
[M+H-H2O]+ 212.088690 139.4
[M+HCOO]- 274.089631 170.0
[M+CH3COO]- 288.105281 193.3
[M+Na-2H]- 250.066096 151.1
[M]+ 229.09088142 147.4
[M]- 229.09197858 147.4
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.