CID 4048552

1,2-dimethoxy-4-iodo-5-nitrobenzene

Structural Information

Molecular Formula
C8H8INO4
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])I)OC
InChI
InChI=1S/C8H8INO4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,1-2H3
InChIKey
JTESSAIGBDTIRH-UHFFFAOYSA-N
Compound name
1-iodo-4,5-dimethoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

308.9498 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.95708 155.4
[M+Na]+ 331.93902 157.1
[M-H]- 307.94252 152.9
[M+NH4]+ 326.98362 169.2
[M+K]+ 347.91296 158.3
[M+H-H2O]+ 291.94706 150.2
[M+HCOO]- 353.94800 176.0
[M+CH3COO]- 367.96365 188.6
[M+Na-2H]- 329.92447 149.7
[M]+ 308.94925 155.0
[M]- 308.95035 155.0
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

No patent data available for this compound.