CID 58476577

Methyl 4-iodo-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
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

No literature data available for this compound.

Patent stripe

patents stripe