CID 68546697

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

276.96 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.96728 146.2
[M+Na]+ 299.94922 148.3
[M-H]- 275.95272 143.8
[M+NH4]+ 294.99382 161.6
[M+K]+ 315.92316 148.7
[M+H-H2O]+ 259.95726 141.7
[M+HCOO]- 321.95820 166.6
[M+CH3COO]- 335.97385 184.8
[M+Na-2H]- 297.93467 140.7
[M]+ 276.95945 143.4
[M]- 276.96055 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