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]+ 398.87236 163.7
[M+Na]+ 420.85430 168.3
[M-H]- 396.85780 162.4
[M+NH4]+ 415.89890 177.7
[M+K]+ 436.82824 163.7
[M+H-H2O]+ 380.86234 159.6
[M+HCOO]- 442.86328 177.9
[M+CH3COO]- 456.87893 202.7
[M+Na-2H]- 418.83975 155.4
[M]+ 397.86453 180.8
[M]- 397.86563 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.