CID 106508966

Tert-butyl n-{2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C16H24BrNO4
SMILES
CC(C)(C)OC(=O)NCC(CC1=CC(=C(C=C1)OC)Br)CO
InChI
InChI=1S/C16H24BrNO4/c1-16(2,3)22-15(20)18-9-12(10-19)7-11-5-6-14(21-4)13(17)8-11/h5-6,8,12,19H,7,9-10H2,1-4H3,(H,18,20)
InChIKey
JLGOHRHRGMWDJI-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.08887 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.09615 181.9
[M+Na]+ 396.07809 189.5
[M-H]- 372.08159 186.1
[M+NH4]+ 391.12269 197.1
[M+K]+ 412.05203 178.7
[M+H-H2O]+ 356.08613 180.1
[M+HCOO]- 418.08707 198.4
[M+CH3COO]- 432.10272 212.9
[M+Na-2H]- 394.06354 184.0
[M]+ 373.08832 203.4
[M]- 373.08942 203.4
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

No patent data available for this compound.