CID 43381253

2-iodo-1,3-dimethyl-4-nitrobenzene

Structural Information

Molecular Formula
C8H8INO2
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])C)I
InChI
InChI=1S/C8H8INO2/c1-5-3-4-7(10(11)12)6(2)8(5)9/h3-4H,1-2H3
InChIKey
WBYYSBBIRPABFU-UHFFFAOYSA-N
Compound name
2-iodo-1,3-dimethyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

276.96 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.967276 146.2
[M+Na]+ 299.949218 148.3
[M-H]- 275.952724 143.8
[M+NH4]+ 294.993823 161.6
[M+K]+ 315.923158 148.7
[M+H-H2O]+ 259.957260 141.7
[M+HCOO]- 321.958201 166.6
[M+CH3COO]- 335.973851 184.8
[M+Na-2H]- 297.934666 140.7
[M]+ 276.95945142 143.4
[M]- 276.96054858 143.4
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