CID 708235

2-((1-bromonaphthalen-2-yl)oxy)acetic acid

Structural Information

Molecular Formula
C12H9BrO3
SMILES
C1=CC=C2C(=C1)C=CC(=C2Br)OCC(=O)O
InChI
InChI=1S/C12H9BrO3/c13-12-9-4-2-1-3-8(9)5-6-10(12)16-7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKey
KKZQQUCWIZZKDD-UHFFFAOYSA-N
Compound name
2-(1-bromonaphthalen-2-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

279.9735 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.980776 152.0
[M+Na]+ 302.962718 163.4
[M-H]- 278.966224 158.0
[M+NH4]+ 298.007323 172.0
[M+K]+ 318.936658 152.3
[M+H-H2O]+ 262.970760 152.0
[M+HCOO]- 324.971701 171.2
[M+CH3COO]- 338.987351 193.4
[M+Na-2H]- 300.948166 159.5
[M]+ 279.97295142 172.1
[M]- 279.97404858 172.1
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