CID 167735581

Tert-butyl 2,3-difluoro-5-iodobenzoate

Structural Information

Molecular Formula
C11H11F2IO2
SMILES
CC(C)(C)OC(=O)C1=C(C(=CC(=C1)I)F)F
InChI
InChI=1S/C11H11F2IO2/c1-11(2,3)16-10(15)7-4-6(14)5-8(12)9(7)13/h4-5H,1-3H3
InChIKey
ANTBPJWDVXSDBX-UHFFFAOYSA-N
Compound name
tert-butyl 2,3-difluoro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.97717 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.98445 155.2
[M+Na]+ 362.96639 157.7
[M-H]- 338.96989 150.1
[M+NH4]+ 358.01099 169.0
[M+K]+ 378.94033 161.5
[M+H-H2O]+ 322.97443 144.8
[M+HCOO]- 384.97537 169.8
[M+CH3COO]- 398.99102 200.0
[M+Na-2H]- 360.95184 146.3
[M]+ 339.97662 153.0
[M]- 339.97772 153.0
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