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]+ 363.15508 183.9
[M+Na]+ 385.13702 189.8
[M-H]- 361.14052 190.9
[M+NH4]+ 380.18162 195.5
[M+K]+ 401.11096 184.1
[M+H-H2O]+ 345.14506 179.2
[M+HCOO]- 407.14600 209.4
[M+CH3COO]- 421.16165 214.6
[M+Na-2H]- 383.12247 188.3
[M]+ 362.14725 189.8
[M]- 362.14835 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.