CID 98872

Benzeneethanamine, 3,4-dimethoxy-n-(4,5-dimethoxy-2-nitrophenyl)-

Structural Information

Molecular Formula
C18H22N2O6
SMILES
COC1=C(C=C(C=C1)CCNC2=CC(=C(C=C2[N+](=O)[O-])OC)OC)OC
InChI
InChI=1S/C18H22N2O6/c1-23-15-6-5-12(9-16(15)24-2)7-8-19-13-10-17(25-3)18(26-4)11-14(13)20(21)22/h5-6,9-11,19H,7-8H2,1-4H3
InChIKey
FTCJLGVRQQUJSE-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxy-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1478 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.155076 183.9
[M+Na]+ 385.137018 189.8
[M-H]- 361.140524 190.9
[M+NH4]+ 380.181623 195.5
[M+K]+ 401.110958 184.1
[M+H-H2O]+ 345.145060 179.2
[M+HCOO]- 407.146001 209.4
[M+CH3COO]- 421.161651 214.6
[M+Na-2H]- 383.122466 188.3
[M]+ 362.14725142 189.8
[M]- 362.14834858 189.8
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.