CID 132343987

2137647-97-1

Structural Information

Molecular Formula
C13H18INO3
SMILES
CC(C)(C)OC(=O)NC(CO)C1=CC=CC=C1I
InChI
InChI=1S/C13H18INO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)
InChIKey
PTZBJLZATWPQEX-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-hydroxy-1-(2-iodophenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.03314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04042 176.4
[M+Na]+ 386.02236 174.5
[M-H]- 362.02586 171.4
[M+NH4]+ 381.06696 187.6
[M+K]+ 401.99630 178.7
[M+H-H2O]+ 346.03040 166.4
[M+HCOO]- 408.03134 190.9
[M+CH3COO]- 422.04699 202.7
[M+Na-2H]- 384.00781 166.6
[M]+ 363.03259 174.3
[M]- 363.03369 174.3
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.