CID 16217781

871126-35-1

Structural Information

Molecular Formula
C16H14ClNO4
SMILES
COC1=C(C(=C(C=C1)/C=C/[N+](=O)[O-])Cl)OCC2=CC=CC=C2
InChI
InChI=1S/C16H14ClNO4/c1-21-14-8-7-13(9-10-18(19)20)15(17)16(14)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b10-9+
InChIKey
PSODJNWZNNSPTJ-MDZDMXLPSA-N
Compound name
3-chloro-1-methoxy-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

319.06113 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06841 172.8
[M+Na]+ 342.05035 180.3
[M-H]- 318.05385 179.3
[M+NH4]+ 337.09495 187.1
[M+K]+ 358.02429 171.3
[M+H-H2O]+ 302.05839 170.1
[M+HCOO]- 364.05933 193.4
[M+CH3COO]- 378.07498 199.2
[M+Na-2H]- 340.03580 177.9
[M]+ 319.06058 176.8
[M]- 319.06168 176.8
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

patents stripe