CID 68514

3-nitrostyrene

Structural Information

Molecular Formula
C8H7NO2
SMILES
C=CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2
InChIKey
SYZVQXIUVGKCBJ-UHFFFAOYSA-N
Compound name
1-ethenyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3676
Patents

149.04768 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 127.5
[M+Na]+ 172.03690 135.5
[M-H]- 148.04040 131.6
[M+NH4]+ 167.08150 148.1
[M+K]+ 188.01084 129.6
[M+H-H2O]+ 132.04494 126.8
[M+HCOO]- 194.04588 153.8
[M+CH3COO]- 208.06153 169.8
[M+Na-2H]- 170.02235 136.2
[M]+ 149.04713 125.8
[M]- 149.04823 125.8
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