CID 231757

Methyl 4-iodo-3-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

146
Patents

275.96472 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe