CID 98874

2-pyridineethanamine, n-(4,5-dimethoxy-2-nitrophenyl)-

Structural Information

Molecular Formula
C15H17N3O4
SMILES
COC1=C(C=C(C(=C1)NCCC2=CC=CC=N2)[N+](=O)[O-])OC
InChI
InChI=1S/C15H17N3O4/c1-21-14-9-12(13(18(19)20)10-15(14)22-2)17-8-6-11-5-3-4-7-16-11/h3-5,7,9-10,17H,6,8H2,1-2H3
InChIKey
VRQVCUDEUTZQNI-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-2-nitro-N-(2-pyridin-2-ylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.12192 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12920 167.9
[M+Na]+ 326.11114 173.9
[M-H]- 302.11464 173.5
[M+NH4]+ 321.15574 180.3
[M+K]+ 342.08508 167.0
[M+H-H2O]+ 286.11918 163.1
[M+HCOO]- 348.12012 193.0
[M+CH3COO]- 362.13577 201.6
[M+Na-2H]- 324.09659 175.3
[M]+ 303.12137 169.7
[M]- 303.12247 169.7
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.