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

80
Patents

385.08887 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09615 183.3
[M+Na]+ 408.07809 191.4
[M-H]- 384.08159 190.3
[M+NH4]+ 403.12269 199.4
[M+K]+ 424.05203 182.6
[M+H-H2O]+ 368.08613 182.0
[M+HCOO]- 430.08707 200.4
[M+CH3COO]- 444.10272 217.7
[M+Na-2H]- 406.06354 186.7
[M]+ 385.08832 206.5
[M]- 385.08942 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