CID 7626

Dtxsid0025789

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
InChIKey
PIAOLBVUVDXHHL-UHFFFAOYSA-N
Compound name
2-nitroethenylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

103
References

10222
Patents

149.04768 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 128.5
[M+Na]+ 172.036898 135.6
[M-H]- 148.040404 132.2
[M+NH4]+ 167.081503 148.8
[M+K]+ 188.010838 129.7
[M+H-H2O]+ 132.044940 127.5
[M+HCOO]- 194.045881 154.8
[M+CH3COO]- 208.061531 168.0
[M+Na-2H]- 170.022346 137.8
[M]+ 149.04713142 126.3
[M]- 149.04822858 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