CID 137832535

2173637-63-1

Structural Information

Molecular Formula
C10H12INO2
SMILES
COC(=O)C[C@@H](C1=CC(=CC=C1)I)N
InChI
InChI=1S/C10H12INO2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKey
CVDZJJLQZNVUKQ-VIFPVBQESA-N
Compound name
methyl (3S)-3-amino-3-(3-iodophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.99127 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.99855 157.9
[M+Na]+ 327.98049 157.3
[M-H]- 303.98399 154.0
[M+NH4]+ 323.02509 171.6
[M+K]+ 343.95443 161.6
[M+H-H2O]+ 287.98853 147.9
[M+HCOO]- 349.98947 175.6
[M+CH3COO]- 364.00512 194.9
[M+Na-2H]- 325.96594 148.4
[M]+ 304.99072 154.9
[M]- 304.99182 154.9
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.