CID 90430161

1391466-31-1

Structural Information

Molecular Formula
C10H11BrFNO2
SMILES
COC(=O)[C@H](CC1=C(C=C(C=C1)Br)F)N
InChI
InChI=1S/C10H11BrFNO2/c1-15-10(14)9(13)4-6-2-3-7(11)5-8(6)12/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1
InChIKey
ZVRVNDVYGDWWHN-VIFPVBQESA-N
Compound name
methyl (2S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

274.99573 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.00301 153.1
[M+Na]+ 297.98495 163.6
[M-H]- 273.98845 157.6
[M+NH4]+ 293.02955 172.4
[M+K]+ 313.95889 152.5
[M+H-H2O]+ 257.99299 151.3
[M+HCOO]- 319.99393 172.6
[M+CH3COO]- 334.00958 197.3
[M+Na-2H]- 295.97040 156.2
[M]+ 274.99518 170.3
[M]- 274.99628 170.3
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

patents stripe