CID 11372329

Schembl6855658

Structural Information

Molecular Formula
C14H20INO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)I)CO
InChI
InChI=1S/C14H20INO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKey
IHPVVBDNLUZOLT-LBPRGKRZSA-N
Compound name
tert-butyl N-[(2S)-1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

377.0488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05608 181.3
[M+Na]+ 400.03802 179.0
[M-H]- 376.04152 176.1
[M+NH4]+ 395.08262 191.9
[M+K]+ 416.01196 182.9
[M+H-H2O]+ 360.04606 171.1
[M+HCOO]- 422.04700 195.4
[M+CH3COO]- 436.06265 205.6
[M+Na-2H]- 398.02347 170.9
[M]+ 377.04825 179.5
[M]- 377.04935 179.5
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