CID 65142948

1498181-43-3

Structural Information

Molecular Formula
C13H16BrNO4
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1Br)OCCO2
InChI
InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-9-7-11-10(6-8(9)14)17-4-5-18-11/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKey
LTWDFSWTMFKGOP-UHFFFAOYSA-N
Compound name
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.02628 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03356 169.2
[M+Na]+ 352.01550 178.2
[M-H]- 328.01900 176.9
[M+NH4]+ 347.06010 185.2
[M+K]+ 367.98944 170.6
[M+H-H2O]+ 312.02354 168.3
[M+HCOO]- 374.02448 184.5
[M+CH3COO]- 388.04013 204.8
[M+Na-2H]- 350.00095 177.2
[M]+ 329.02573 189.7
[M]- 329.02683 189.7
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.