CID 58757436

Schembl10036780

Structural Information

Molecular Formula
C7H3BrN2O2
SMILES
[C-]#[N+]C1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H3BrN2O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4H
InChIKey
AKMMWBGFLFCZAN-UHFFFAOYSA-N
Compound name
1-bromo-4-isocyano-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

225.93779 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.945066 150.8
[M+Na]+ 248.927008 163.6
[M-H]- 224.930514 154.4
[M+NH4]+ 243.971613 168.3
[M+K]+ 264.900948 144.8
[M+H-H2O]+ 208.935050 151.8
[M+HCOO]- 270.935991 171.1
[M+CH3COO]- 284.951641 186.3
[M+Na-2H]- 246.912456 158.6
[M]+ 225.93724142 159.1
[M]- 225.93833858 159.1
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

patents stripe