CID 26596968

N,n-di-boc-4-bromomethyl-phenylamine

Structural Information

Molecular Formula
C17H24BrNO4
SMILES
CC(C)(C)OC(=O)N(C1=CC=C(C=C1)CBr)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)13-9-7-12(11-18)8-10-13/h7-10H,11H2,1-6H3
InChIKey
KQNIHGRLKDHWJB-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

385.08887 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.096146 183.3
[M+Na]+ 408.078088 191.4
[M-H]- 384.081594 190.3
[M+NH4]+ 403.122693 199.4
[M+K]+ 424.052028 182.6
[M+H-H2O]+ 368.086130 182.0
[M+HCOO]- 430.087071 200.4
[M+CH3COO]- 444.102721 217.7
[M+Na-2H]- 406.063536 186.7
[M]+ 385.08832142 206.5
[M]- 385.08941858 206.5
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