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

60
Patents

306.93417 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.941446 154.3
[M+Na]+ 329.923388 155.2
[M-H]- 305.926894 151.5
[M+NH4]+ 324.967993 167.8
[M+K]+ 345.897328 156.3
[M+H-H2O]+ 289.931430 149.0
[M+HCOO]- 351.932371 174.2
[M+CH3COO]- 365.948021 186.6
[M+Na-2H]- 327.908836 148.1
[M]+ 306.93362142 152.1
[M]- 306.93471858 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