CID 17980566

492444-11-8

Structural Information

Molecular Formula
C12H14BrNO4
SMILES
CC(C)(C)OC(=O)NC1=C2C(=CC(=C1)Br)OCO2
InChI
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)14-8-4-7(13)5-9-10(8)17-6-16-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKey
IGPAIGIOTXREKI-UHFFFAOYSA-N
Compound name
tert-butyl N-(6-bromo-1,3-benzodioxol-4-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

315.01062 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.01790 167.1
[M+Na]+ 337.99984 177.6
[M-H]- 314.00334 175.4
[M+NH4]+ 333.04444 185.6
[M+K]+ 353.97378 169.9
[M+H-H2O]+ 298.00788 167.3
[M+HCOO]- 360.00882 184.9
[M+CH3COO]- 374.02447 201.5
[M+Na-2H]- 335.98529 174.3
[M]+ 315.01007 189.2
[M]- 315.01117 189.2
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