CID 70822233

Methyl 2-(3-iodo-4-methylphenyl)acetate

Structural Information

Molecular Formula
C10H11IO2
SMILES
CC1=C(C=C(C=C1)CC(=O)OC)I
InChI
InChI=1S/C10H11IO2/c1-7-3-4-8(5-9(7)11)6-10(12)13-2/h3-5H,6H2,1-2H3
InChIKey
BEQHOVLCTKMEBO-UHFFFAOYSA-N
Compound name
methyl 2-(3-iodo-4-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

289.98038 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.987656 147.3
[M+Na]+ 312.969598 148.8
[M-H]- 288.973104 144.3
[M+NH4]+ 308.014203 162.7
[M+K]+ 328.943538 153.1
[M+H-H2O]+ 272.977640 138.1
[M+HCOO]- 334.978581 165.7
[M+CH3COO]- 348.994231 191.2
[M+Na-2H]- 310.955046 139.7
[M]+ 289.97983142 147.2
[M]- 289.98092858 147.2
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