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]+ 226.94507 150.8
[M+Na]+ 248.92701 163.6
[M-H]- 224.93051 154.4
[M+NH4]+ 243.97161 168.3
[M+K]+ 264.90095 144.8
[M+H-H2O]+ 208.93505 151.8
[M+HCOO]- 270.93599 171.1
[M+CH3COO]- 284.95164 186.3
[M+Na-2H]- 246.91246 158.6
[M]+ 225.93724 159.1
[M]- 225.93834 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