CID 686703

(3r)-3-amino-3-phenylpropanoic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1=CC=C(C=C1)[C@@H](CC(=O)O)N
InChI
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
InChIKey
UJOYFRCOTPUKAK-MRVPVSSYSA-N
Compound name
(3R)-3-amino-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

2982
Patents

165.07898 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 135.1
[M+Na]+ 188.06820 140.9
[M-H]- 164.07170 136.8
[M+NH4]+ 183.11280 154.1
[M+K]+ 204.04214 139.1
[M+H-H2O]+ 148.07624 129.3
[M+HCOO]- 210.07718 157.2
[M+CH3COO]- 224.09283 177.8
[M+Na-2H]- 186.05365 139.5
[M]+ 165.07843 132.2
[M]- 165.07953 132.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe