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 173.9
[M+Na]+ 355.09005 180.0
[M-H]- 331.09355 183.2
[M+NH4]+ 350.13465 186.5
[M+K]+ 371.06399 175.9
[M+H-H2O]+ 315.09809 170.7
[M+HCOO]- 377.09903 197.3
[M+CH3COO]- 391.11468 206.0
[M+Na-2H]- 353.07550 181.7
[M]+ 332.10028 178.1
[M]- 332.10138 178.1
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.