CID 50997929

1160573-71-6

Structural Information

Molecular Formula
C7H5BrINO2
SMILES
CC1=CC(=CC(=C1I)[N+](=O)[O-])Br
InChI
InChI=1S/C7H5BrINO2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKey
PZGNEGICJCQNAW-UHFFFAOYSA-N
Compound name
5-bromo-2-iodo-1-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

340.85483 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.86211 154.0
[M+Na]+ 363.84405 159.5
[M-H]- 339.84755 154.3
[M+NH4]+ 358.88865 170.4
[M+K]+ 379.81799 151.2
[M+H-H2O]+ 323.85209 154.3
[M+HCOO]- 385.85303 172.3
[M+CH3COO]- 399.86868 191.6
[M+Na-2H]- 361.82950 150.2
[M]+ 340.85428 168.9
[M]- 340.85538 168.9
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