CID 46738010

Tert-butyl 4-iodobenzylcarbamate

Structural Information

Molecular Formula
C12H16INO2
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)I
InChI
InChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
XXLBBLSVNGDBGH-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-iodophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

333.02258 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02986 166.4
[M+Na]+ 356.01180 165.8
[M-H]- 332.01530 162.9
[M+NH4]+ 351.05640 179.7
[M+K]+ 371.98574 170.0
[M+H-H2O]+ 316.01984 156.6
[M+HCOO]- 378.02078 183.5
[M+CH3COO]- 392.03643 199.5
[M+Na-2H]- 353.99725 158.8
[M]+ 333.02203 165.1
[M]- 333.02313 165.1
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