CID 69993180

Schembl7114628

Structural Information

Molecular Formula
C8H6Br2O3
SMILES
CC(=O)OC1=CC(=C(C(=C1)Br)O)Br
InChI
InChI=1S/C8H6Br2O3/c1-4(11)13-5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
InChIKey
YKWCZTHDJKCPHF-UHFFFAOYSA-N
Compound name
(3,5-dibromo-4-hydroxyphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

307.86838 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.875656 139.9
[M+Na]+ 330.857598 151.3
[M-H]- 306.861104 146.0
[M+NH4]+ 325.902203 158.4
[M+K]+ 346.831538 136.2
[M+H-H2O]+ 290.865640 147.8
[M+HCOO]- 352.866581 155.2
[M+CH3COO]- 366.882231 202.4
[M+Na-2H]- 328.843046 145.7
[M]+ 307.86783142 174.8
[M]- 307.86892858 174.8
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

patents stripe