CID 67192788

Methyl 3-fluoro-2-iodo-6-methylbenzoate

Structural Information

Molecular Formula
C9H8FIO2
SMILES
CC1=C(C(=C(C=C1)F)I)C(=O)OC
InChI
InChI=1S/C9H8FIO2/c1-5-3-4-6(10)8(11)7(5)9(12)13-2/h3-4H,1-2H3
InChIKey
ZJSUHJFLNWZMBJ-UHFFFAOYSA-N
Compound name
methyl 3-fluoro-2-iodo-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

293.95532 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.96260 142.9
[M+Na]+ 316.94454 145.8
[M-H]- 292.94804 139.2
[M+NH4]+ 311.98914 158.4
[M+K]+ 332.91848 150.0
[M+H-H2O]+ 276.95258 133.3
[M+HCOO]- 338.95352 160.8
[M+CH3COO]- 352.96917 192.1
[M+Na-2H]- 314.92999 134.9
[M]+ 293.95477 141.8
[M]- 293.95587 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