CID 745105

1472-68-0

Structural Information

Molecular Formula
C15H13NO3
SMILES
COC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+
InChIKey
PDFBJCRLHMEJQP-NSCUHMNNSA-N
Compound name
1-[(E)-2-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

255.08954 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09682 157.5
[M+Na]+ 278.07876 164.2
[M-H]- 254.08226 164.3
[M+NH4]+ 273.12336 173.4
[M+K]+ 294.05270 156.5
[M+H-H2O]+ 238.08680 154.3
[M+HCOO]- 300.08774 183.0
[M+CH3COO]- 314.10339 189.3
[M+Na-2H]- 276.06421 164.3
[M]+ 255.08899 157.2
[M]- 255.09009 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe