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]+ 230.09871 147.6
[M+Na]+ 252.08065 155.2
[M-H]- 228.08415 148.7
[M+NH4]+ 247.12525 165.6
[M+K]+ 268.05459 152.8
[M+H-H2O]+ 212.08869 139.4
[M+HCOO]- 274.08963 170.0
[M+CH3COO]- 288.10528 193.3
[M+Na-2H]- 250.06610 151.1
[M]+ 229.09088 147.4
[M]- 229.09198 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.