CID 5368282

3-benzyloxy-trans-beta-nitrostyrene

Structural Information

Molecular Formula
C15H13NO3
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C15H13NO3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-11H,12H2/b10-9+
InChIKey
XFBMDILDMJAPDU-MDZDMXLPSA-N
Compound name
1-[(E)-2-nitroethenyl]-3-phenylmethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

255.08954 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.096816 157.9
[M+Na]+ 278.078758 163.7
[M-H]- 254.082264 164.3
[M+NH4]+ 273.123363 173.5
[M+K]+ 294.052698 155.9
[M+H-H2O]+ 238.086800 154.5
[M+HCOO]- 300.087741 183.4
[M+CH3COO]- 314.103391 188.2
[M+Na-2H]- 276.064206 165.3
[M]+ 255.08899142 157.2
[M]- 255.09008858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.