CID 2758036

3,5-dibromo-4-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6Br2O3
SMILES
COC1=C(C=C(C=C1Br)C(=O)O)Br
InChI
InChI=1S/C8H6Br2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
NAHPGFGVWWKSFU-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

307.86838 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.875656 139.8
[M+Na]+ 330.857598 151.1
[M-H]- 306.861104 145.9
[M+NH4]+ 325.902203 158.2
[M+K]+ 346.831538 136.0
[M+H-H2O]+ 290.865640 147.7
[M+HCOO]- 352.866581 155.1
[M+CH3COO]- 366.882231 202.9
[M+Na-2H]- 328.843046 145.6
[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

literature stripe

Patent stripe

patents stripe