CID 5237192

1,2-dimethoxy-4-[2-(4-nitrophenyl)ethynyl]benzene

Structural Information

Molecular Formula
C16H13NO4
SMILES
COC1=C(C=C(C=C1)C#CC2=CC=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C16H13NO4/c1-20-15-10-7-13(11-16(15)21-2)4-3-12-5-8-14(9-6-12)17(18)19/h5-11H,1-2H3
InChIKey
RIEOMNYBCNYHCE-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-[2-(4-nitrophenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08447 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.091746 171.3
[M+Na]+ 306.073688 180.9
[M-H]- 282.077194 175.7
[M+NH4]+ 301.118293 184.4
[M+K]+ 322.047628 171.9
[M+H-H2O]+ 266.081730 161.6
[M+HCOO]- 328.082671 190.1
[M+CH3COO]- 342.098321 200.8
[M+Na-2H]- 304.059136 175.0
[M]+ 283.08392142 167.1
[M]- 283.08501858 167.1
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.