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]+ 256.09682 157.9
[M+Na]+ 278.07876 163.7
[M-H]- 254.08226 164.3
[M+NH4]+ 273.12336 173.5
[M+K]+ 294.05270 155.9
[M+H-H2O]+ 238.08680 154.5
[M+HCOO]- 300.08774 183.4
[M+CH3COO]- 314.10339 188.2
[M+Na-2H]- 276.06421 165.3
[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