CID 5161158

(2-bromo-4,5-diethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C12H15BrO4
SMILES
CCOC1=C(C=C(C(=C1)CC(=O)O)Br)OCC
InChI
InChI=1S/C12H15BrO4/c1-3-16-10-5-8(6-12(14)15)9(13)7-11(10)17-4-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKey
QPJDHWGJKWKCNZ-UHFFFAOYSA-N
Compound name
2-(2-bromo-4,5-diethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

302.01538 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02266 157.7
[M+Na]+ 325.00460 168.7
[M-H]- 301.00810 162.8
[M+NH4]+ 320.04920 176.2
[M+K]+ 340.97854 158.1
[M+H-H2O]+ 285.01264 157.1
[M+HCOO]- 347.01358 177.2
[M+CH3COO]- 361.02923 198.8
[M+Na-2H]- 322.99005 161.6
[M]+ 302.01483 180.5
[M]- 302.01593 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.