CID 50014

(p-iodobenzyl)carbamic acid hexyl ester

Structural Information

Molecular Formula
C14H20INO2
SMILES
CCCCCCOC(=O)NCC1=CC=C(C=C1)I
InChI
InChI=1S/C14H20INO2/c1-2-3-4-5-10-18-14(17)16-11-12-6-8-13(15)9-7-12/h6-9H,2-5,10-11H2,1H3,(H,16,17)
InChIKey
AOUBHJPKNQRCOI-UHFFFAOYSA-N
Compound name
hexyl N-[(4-iodophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0539 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06118 175.9
[M+Na]+ 384.04312 173.9
[M-H]- 360.04662 171.6
[M+NH4]+ 379.08772 187.8
[M+K]+ 400.01706 177.1
[M+H-H2O]+ 344.05116 164.9
[M+HCOO]- 406.05210 193.8
[M+CH3COO]- 420.06775 205.4
[M+Na-2H]- 382.02857 166.5
[M]+ 361.05335 175.7
[M]- 361.05445 175.7
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.