CID 12830123

1-iodo-3-methoxy-2-methylbenzene

Structural Information

Molecular Formula
C8H9IO
SMILES
CC1=C(C=CC=C1I)OC
InChI
InChI=1S/C8H9IO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKey
XTLINWQSNOAMFA-UHFFFAOYSA-N
Compound name
1-iodo-3-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

247.9698 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.97708 134.9
[M+Na]+ 270.95902 137.1
[M-H]- 246.96252 132.1
[M+NH4]+ 266.00362 152.0
[M+K]+ 286.93296 141.6
[M+H-H2O]+ 230.96706 126.2
[M+HCOO]- 292.96800 154.5
[M+CH3COO]- 306.98365 184.4
[M+Na-2H]- 268.94447 129.7
[M]+ 247.96925 134.1
[M]- 247.97035 134.1
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