CID 98873

53493-61-1

Structural Information

Molecular Formula
C16H16N2O6
SMILES
COC1=C(C=C(C(=C1)NCC2=CC3=C(C=C2)OCO3)[N+](=O)[O-])OC
InChI
InChI=1S/C16H16N2O6/c1-21-14-6-11(12(18(19)20)7-15(14)22-2)17-8-10-3-4-13-16(5-10)24-9-23-13/h3-7,17H,8-9H2,1-2H3
InChIKey
YTFKDKVVIUGRQN-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 173.4
[M+Na]+ 355.09005 186.3
[M+NH4]+ 350.13465 180.3
[M+K]+ 371.06399 185.5
[M-H]- 331.09355 181.0
[M+Na-2H]- 353.07550 177.9
[M]+ 332.10028 177.2
[M]- 332.10138 177.2
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

No patent data available for this compound.