CID 58506895

477260-11-0

Structural Information

Molecular Formula
C13H18INO2
SMILES
CC(C)(C)OC(=O)NCCC1=CC=C(C=C1)I
InChI
InChI=1S/C13H18INO2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey
HAFQQTYACXHVFR-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

347.03824 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04552 171.3
[M+Na]+ 370.02746 170.3
[M-H]- 346.03096 167.7
[M+NH4]+ 365.07206 184.0
[M+K]+ 386.00140 174.2
[M+H-H2O]+ 330.03550 161.3
[M+HCOO]- 392.03644 188.1
[M+CH3COO]- 406.05209 202.3
[M+Na-2H]- 368.01291 163.2
[M]+ 347.03769 170.3
[M]- 347.03879 170.3
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