CID 22507617

Tert-butyl benzyl(4-iodobutyl)carbamate

Structural Information

Molecular Formula
C16H24INO2
SMILES
CC(C)(C)OC(=O)N(CCCCI)CC1=CC=CC=C1
InChI
InChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-8-7-11-17)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKey
XODUGXDTYDHWBN-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-(4-iodobutyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

389.08517 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.09245 185.4
[M+Na]+ 412.07439 182.4
[M-H]- 388.07789 182.2
[M+NH4]+ 407.11899 196.7
[M+K]+ 428.04833 186.9
[M+H-H2O]+ 372.08243 174.3
[M+HCOO]- 434.08337 201.6
[M+CH3COO]- 448.09902 212.9
[M+Na-2H]- 410.05984 175.6
[M]+ 389.08462 186.2
[M]- 389.08572 186.2
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