CID 57999635

868694-44-4

Structural Information

Molecular Formula
C14H19IN2O3
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)I)C(=O)N
InChI
InChI=1S/C14H19IN2O3/c1-14(2,3)20-13(19)17-11(12(16)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
InChIKey
FGLIDWYLHHPLPF-NSHDSACASA-N
Compound name
tert-butyl N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

390.04404 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05132 185.9
[M+Na]+ 413.03326 183.1
[M-H]- 389.03676 181.6
[M+NH4]+ 408.07786 195.9
[M+K]+ 429.00720 187.6
[M+H-H2O]+ 373.04130 175.1
[M+HCOO]- 435.04224 201.0
[M+CH3COO]- 449.05789 212.3
[M+Na-2H]- 411.01871 174.0
[M]+ 390.04349 182.8
[M]- 390.04459 182.8
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