CID 133059440

Tert-butyl 2-fluoro-5-iodobenzoate

Structural Information

Molecular Formula
C11H12FIO2
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)I)F
InChI
InChI=1S/C11H12FIO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3
InChIKey
BDWSQTMRKXFBGN-UHFFFAOYSA-N
Compound name
tert-butyl 2-fluoro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9866 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.99388 154.4
[M+Na]+ 344.97582 156.0
[M-H]- 320.97932 150.3
[M+NH4]+ 340.02042 168.7
[M+K]+ 360.94976 160.2
[M+H-H2O]+ 304.98386 144.7
[M+HCOO]- 366.98480 170.1
[M+CH3COO]- 381.00045 196.3
[M+Na-2H]- 342.96127 146.5
[M]+ 321.98605 153.0
[M]- 321.98715 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

No patent data available for this compound.