CID 167717004

Tert-butyl 3-bromo-4-fluoro-5-iodobenzoate

Structural Information

Molecular Formula
C11H11BrFIO2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C(=C1)I)F)Br
InChI
InChI=1S/C11H11BrFIO2/c1-11(2,3)16-10(15)6-4-7(12)9(13)8(14)5-6/h4-5H,1-3H3
InChIKey
ATJKMKAYZOCZKG-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-4-fluoro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.89713 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.90441 165.6
[M+Na]+ 422.88635 171.1
[M-H]- 398.88985 164.5
[M+NH4]+ 417.93095 180.7
[M+K]+ 438.86029 166.2
[M+H-H2O]+ 382.89439 161.4
[M+HCOO]- 444.89533 179.1
[M+CH3COO]- 458.91098 206.0
[M+Na-2H]- 420.87180 158.6
[M]+ 399.89658 181.9
[M]- 399.89768 181.9
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.