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]+ 284.09175 171.3
[M+Na]+ 306.07369 180.9
[M-H]- 282.07719 175.7
[M+NH4]+ 301.11829 184.4
[M+K]+ 322.04763 171.9
[M+H-H2O]+ 266.08173 161.6
[M+HCOO]- 328.08267 190.1
[M+CH3COO]- 342.09832 200.8
[M+Na-2H]- 304.05914 175.0
[M]+ 283.08392 167.1
[M]- 283.08502 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.