CID 11470526

443305-35-9

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
C1=CC=C(C(=C1)/C=C/CBr)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-6H,7H2/b5-3+
InChIKey
YGYUHOIYDZMTDT-HWKANZROSA-N
Compound name
1-[(E)-3-bromoprop-1-enyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

240.97385 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98113 145.5
[M+Na]+ 263.96307 156.2
[M-H]- 239.96657 151.8
[M+NH4]+ 259.00767 166.0
[M+K]+ 279.93701 141.0
[M+H-H2O]+ 223.97111 149.5
[M+HCOO]- 285.97205 168.7
[M+CH3COO]- 299.98770 182.8
[M+Na-2H]- 261.94852 154.2
[M]+ 240.97330 163.2
[M]- 240.97440 163.2
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