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

21
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

literature stripe

Patent stripe

patents stripe