CID 10319078

113850-76-3

Structural Information

Molecular Formula
C15H20INO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)I)C(=O)OC
InChI
InChI=1S/C15H20INO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKey
HNCUXLSIVYDGBW-LBPRGKRZSA-N
Compound name
methyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

405.0437 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05098 186.2
[M+Na]+ 428.03292 183.9
[M-H]- 404.03642 182.4
[M+NH4]+ 423.07752 196.3
[M+K]+ 444.00686 189.1
[M+H-H2O]+ 388.04096 175.7
[M+HCOO]- 450.04190 201.0
[M+CH3COO]- 464.05755 212.1
[M+Na-2H]- 426.01837 175.0
[M]+ 405.04315 186.6
[M]- 405.04425 186.6
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