CID 5284459

Trans-beta-nitrostyrene

Structural Information

Molecular Formula
C8H7NO2
SMILES
C1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKey
PIAOLBVUVDXHHL-VOTSOKGWSA-N
Compound name
[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

65
References

2298
Patents

149.04768 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 128.5
[M+Na]+ 172.03690 135.6
[M-H]- 148.04040 132.2
[M+NH4]+ 167.08150 148.8
[M+K]+ 188.01084 129.7
[M+H-H2O]+ 132.04494 127.5
[M+HCOO]- 194.04588 154.8
[M+CH3COO]- 208.06153 168.0
[M+Na-2H]- 170.02235 137.8
[M]+ 149.04713 126.3
[M]- 149.04823 126.3
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