CID 25067352

Methyl 5-iodo-2-methylbenzoate

Structural Information

Molecular Formula
C9H9IO2
SMILES
CC1=C(C=C(C=C1)I)C(=O)OC
InChI
InChI=1S/C9H9IO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
InChIKey
BXVIKPGEGLOGLU-UHFFFAOYSA-N
Compound name
methyl 5-iodo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

275.96472 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 142.3
[M+Na]+ 298.95394 144.2
[M-H]- 274.95744 139.5
[M+NH4]+ 293.99854 158.2
[M+K]+ 314.92788 148.8
[M+H-H2O]+ 258.96198 133.3
[M+HCOO]- 320.96292 161.1
[M+CH3COO]- 334.97857 188.4
[M+Na-2H]- 296.93939 135.3
[M]+ 275.96417 141.8
[M]- 275.96527 141.8
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