CID 17750319

4-(bromomethyl)-1-iodo-2-nitrobenzene

Structural Information

Molecular Formula
C7H5BrINO2
SMILES
C1=CC(=C(C=C1CBr)[N+](=O)[O-])I
InChI
InChI=1S/C7H5BrINO2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4H2
InChIKey
JEGKXDOEPNYRPZ-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1-iodo-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

340.85483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.86211 155.5
[M+Na]+ 363.84405 160.2
[M-H]- 339.84755 155.4
[M+NH4]+ 358.88865 171.6
[M+K]+ 379.81799 151.8
[M+H-H2O]+ 323.85209 155.5
[M+HCOO]- 385.85303 173.7
[M+CH3COO]- 399.86868 190.6
[M+Na-2H]- 361.82950 152.1
[M]+ 340.85428 170.0
[M]- 340.85538 170.0
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