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]+ 333.144476 176.5
[M+Na]+ 355.126418 182.3
[M-H]- 331.129924 183.4
[M+NH4]+ 350.171023 189.2
[M+K]+ 371.100358 175.9
[M+H-H2O]+ 315.134460 172.1
[M+HCOO]- 377.135401 202.2
[M+CH3COO]- 391.151051 208.2
[M+Na-2H]- 353.111866 181.8
[M]+ 332.13665142 180.3
[M]- 332.13774858 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.