CID 81429833

Methyl 3-iodo-4,5-dimethylbenzoate

Structural Information

Molecular Formula
C10H11IO2
SMILES
CC1=CC(=CC(=C1C)I)C(=O)OC
InChI
InChI=1S/C10H11IO2/c1-6-4-8(10(12)13-3)5-9(11)7(6)2/h4-5H,1-3H3
InChIKey
KRKBCIMQEUSIQA-UHFFFAOYSA-N
Compound name
methyl 3-iodo-4,5-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.98038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.98766 145.5
[M+Na]+ 312.96960 147.9
[M-H]- 288.97310 143.0
[M+NH4]+ 308.01420 161.2
[M+K]+ 328.94354 152.3
[M+H-H2O]+ 272.97764 136.6
[M+HCOO]- 334.97858 164.0
[M+CH3COO]- 348.99423 192.4
[M+Na-2H]- 310.95505 137.5
[M]+ 289.97983 145.8
[M]- 289.98093 145.8
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

No patent data available for this compound.