CID 43548276

1154989-54-4

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1N)OCO2
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-5-10-9(4-7(8)13)16-6-17-10/h4-5H,6,13H2,1-3H3,(H,14,15)
InChIKey
RGBJMHUSYDTWKE-UHFFFAOYSA-N
Compound name
tert-butyl N-(6-amino-1,3-benzodioxol-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 156.8
[M+Na]+ 275.100228 163.7
[M-H]- 251.103734 162.4
[M+NH4]+ 270.144833 173.6
[M+K]+ 291.074168 164.6
[M+H-H2O]+ 235.108270 151.3
[M+HCOO]- 297.109211 177.5
[M+CH3COO]- 311.124861 197.0
[M+Na-2H]- 273.085676 163.2
[M]+ 252.11046142 159.1
[M]- 252.11155858 159.1
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.