CID 3457793

2-(4,5-dimethoxy-2-nitrophenyl)ethanamine

Structural Information

Molecular Formula
C10H14N2O4
SMILES
COC1=C(C=C(C(=C1)CCN)[N+](=O)[O-])OC
InChI
InChI=1S/C10H14N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3-4,11H2,1-2H3
InChIKey
XRCCQNXLMRHYBK-UHFFFAOYSA-N
Compound name
2-(4,5-dimethoxy-2-nitrophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

226.09535 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10263 147.3
[M+Na]+ 249.08457 154.8
[M-H]- 225.08807 151.1
[M+NH4]+ 244.12917 164.6
[M+K]+ 265.05851 149.5
[M+H-H2O]+ 209.09261 145.5
[M+HCOO]- 271.09355 173.5
[M+CH3COO]- 285.10920 187.3
[M+Na-2H]- 247.07002 153.3
[M]+ 226.09480 148.6
[M]- 226.09590 148.6
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