CID 12363725

131981-75-4

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
C/C(=C\C1=CC=C(C=C1)Br)/[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-6H,1H3/b7-6+
InChIKey
YHCYQNXJXRRFFM-VOTSOKGWSA-N
Compound name
1-bromo-4-[(E)-2-nitroprop-1-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

93
Patents

240.97385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98113 145.5
[M+Na]+ 263.96307 155.9
[M-H]- 239.96657 151.8
[M+NH4]+ 259.00767 165.9
[M+K]+ 279.93701 141.2
[M+H-H2O]+ 223.97111 149.6
[M+HCOO]- 285.97205 167.8
[M+CH3COO]- 299.98770 183.4
[M+Na-2H]- 261.94852 153.0
[M]+ 240.97330 162.6
[M]- 240.97440 162.6
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