CID 98871

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

Structural Information

Molecular Formula
C17H20N2O5
SMILES
COC1=CC=C(C=C1)CCNC2=CC(=C(C=C2[N+](=O)[O-])OC)OC
InChI
InChI=1S/C17H20N2O5/c1-22-13-6-4-12(5-7-13)8-9-18-14-10-16(23-2)17(24-3)11-15(14)19(20)21/h4-7,10-11,18H,8-9H2,1-3H3
InChIKey
ULAXHIHELRVYBO-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1372 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 176.5
[M+Na]+ 355.12642 182.3
[M-H]- 331.12992 183.4
[M+NH4]+ 350.17102 189.2
[M+K]+ 371.10036 175.9
[M+H-H2O]+ 315.13446 172.1
[M+HCOO]- 377.13540 202.2
[M+CH3COO]- 391.15105 208.2
[M+Na-2H]- 353.11187 181.8
[M]+ 332.13665 180.3
[M]- 332.13775 180.3
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.