CID 5952498

115665-95-7

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
C1=CC(=CC(=C1)Br)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
InChIKey
NWHBBZILZXZIBO-SNAWJCMRSA-N
Compound name
1-bromo-3-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

226.95819 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.96547 140.6
[M+Na]+ 249.94741 151.7
[M-H]- 225.95091 147.1
[M+NH4]+ 244.99201 161.7
[M+K]+ 265.92135 136.8
[M+H-H2O]+ 209.95545 144.9
[M+HCOO]- 271.95639 164.2
[M+CH3COO]- 285.97204 179.9
[M+Na-2H]- 247.93286 149.9
[M]+ 226.95764 158.1
[M]- 226.95874 158.1
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