CID 297884

Methyl 4-iodo-3-nitrobenzoate

Structural Information

Molecular Formula
C8H6INO4
SMILES
COC(=O)C1=CC(=C(C=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C8H6INO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKey
SCMBIQRYVKITCY-UHFFFAOYSA-N
Compound name
methyl 4-iodo-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

306.93417 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.94145 153.2
[M+Na]+ 329.92339 158.3
[M+NH4]+ 324.96799 156.1
[M+K]+ 345.89733 158.7
[M-H]- 305.92689 149.2
[M+Na-2H]- 327.90884 145.7
[M]+ 306.93362 151.5
[M]- 306.93472 151.5
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