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]+ 333.108106 173.9
[M+Na]+ 355.090048 180.0
[M-H]- 331.093554 183.2
[M+NH4]+ 350.134653 186.5
[M+K]+ 371.063988 175.9
[M+H-H2O]+ 315.098090 170.7
[M+HCOO]- 377.099031 197.3
[M+CH3COO]- 391.114681 206.0
[M+Na-2H]- 353.075496 181.7
[M]+ 332.10028142 178.1
[M]- 332.10137858 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.