CID 4377092

Acetic acid 2,3,5,6-tetrabromo-4-methoxy-benzyl ester

Structural Information

Molecular Formula
C10H8Br4O3
SMILES
CC(=O)OCC1=C(C(=C(C(=C1Br)Br)OC)Br)Br
InChI
InChI=1S/C10H8Br4O3/c1-4(15)17-3-5-6(11)8(13)10(16-2)9(14)7(5)12/h3H2,1-2H3
InChIKey
ZFTKLMYTDGKEIH-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrabromo-4-methoxyphenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.7207 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.72798 153.7
[M+Na]+ 514.70992 160.0
[M-H]- 490.71342 157.8
[M+NH4]+ 509.75452 163.3
[M+K]+ 530.68386 147.0
[M+H-H2O]+ 474.71796 171.1
[M+HCOO]- 536.71890 159.1
[M+CH3COO]- 550.73455 239.2
[M+Na-2H]- 512.69537 155.2
[M]+ 491.72015 193.3
[M]- 491.72125 193.3
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.