CID 4173681

515832-53-8

Structural Information

Molecular Formula
C10H8BrNO3
SMILES
CC(=O)OC1=C(C=C(C(=C1)Br)C#N)OC
InChI
InChI=1S/C10H8BrNO3/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-4H,1-2H3
InChIKey
ASXPDEWOKWKDBJ-UHFFFAOYSA-N
Compound name
(5-bromo-4-cyano-2-methoxyphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.96875 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.97603 143.8
[M+Na]+ 291.95797 158.1
[M-H]- 267.96147 148.9
[M+NH4]+ 287.00257 162.3
[M+K]+ 307.93191 147.6
[M+H-H2O]+ 251.96601 137.0
[M+HCOO]- 313.96695 164.1
[M+CH3COO]- 327.98260 204.7
[M+Na-2H]- 289.94342 149.1
[M]+ 268.96820 159.2
[M]- 268.96930 159.2
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.