CID 154868591

2490398-50-8

Structural Information

Molecular Formula
C10H11F2NO2
SMILES
COC(=O)C1=CC=C(C=C1)C(CN)(F)F
InChI
InChI=1S/C10H11F2NO2/c1-15-9(14)7-2-4-8(5-3-7)10(11,12)6-13/h2-5H,6,13H2,1H3
InChIKey
ALAFWJLPHKIIHT-UHFFFAOYSA-N
Compound name
methyl 4-(2-amino-1,1-difluoroethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.07579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08307 143.7
[M+Na]+ 238.06501 151.3
[M-H]- 214.06851 144.4
[M+NH4]+ 233.10961 161.8
[M+K]+ 254.03895 149.2
[M+H-H2O]+ 198.07305 136.2
[M+HCOO]- 260.07399 164.3
[M+CH3COO]- 274.08964 188.8
[M+Na-2H]- 236.05046 148.2
[M]+ 215.07524 141.2
[M]- 215.07634 141.2
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.