CID 11645663

Tert-butyl 3-iodobenzylcarbamate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
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

No literature data available for this compound.

Patent stripe

patents stripe