CID 165673312

2408970-80-7

Structural Information

Molecular Formula
C10H8BrIO4
SMILES
COC(=O)C1=CC(=C(C(=C1)I)CC(=O)O)Br
InChI
InChI=1S/C10H8BrIO4/c1-16-10(15)5-2-7(11)6(4-9(13)14)8(12)3-5/h2-3H,4H2,1H3,(H,13,14)
InChIKey
YOAGUMSQCVQASC-UHFFFAOYSA-N
Compound name
2-(2-bromo-6-iodo-4-methoxycarbonylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.86508 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.872356 163.7
[M+Na]+ 420.854298 168.3
[M-H]- 396.857804 162.4
[M+NH4]+ 415.898903 177.7
[M+K]+ 436.828238 163.7
[M+H-H2O]+ 380.862340 159.6
[M+HCOO]- 442.863281 177.9
[M+CH3COO]- 456.878931 202.7
[M+Na-2H]- 418.839746 155.4
[M]+ 397.86453142 180.8
[M]- 397.86562858 180.8
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

No patent data available for this compound.