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 154.3
[M+Na]+ 329.92339 155.2
[M-H]- 305.92689 151.5
[M+NH4]+ 324.96799 167.8
[M+K]+ 345.89733 156.3
[M+H-H2O]+ 289.93143 149.0
[M+HCOO]- 351.93237 174.2
[M+CH3COO]- 365.94802 186.6
[M+Na-2H]- 327.90884 148.1
[M]+ 306.93362 152.1
[M]- 306.93472 152.1
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