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

11505
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.