CID 834727

3-bromo-4-(cyclopentyloxy)-5-methoxybenzoic acid

Structural Information

Molecular Formula
C13H15BrO4
SMILES
COC1=C(C(=CC(=C1)C(=O)O)Br)OC2CCCC2
InChI
InChI=1S/C13H15BrO4/c1-17-11-7-8(13(15)16)6-10(14)12(11)18-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKey
CSIGUGGJAICJPV-UHFFFAOYSA-N
Compound name
3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

314.01538 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.022656 165.0
[M+Na]+ 337.004598 174.7
[M-H]- 313.008104 172.7
[M+NH4]+ 332.049203 184.2
[M+K]+ 352.978538 164.3
[M+H-H2O]+ 297.012640 164.6
[M+HCOO]- 359.013581 183.5
[M+CH3COO]- 373.029231 198.2
[M+Na-2H]- 334.990046 166.4
[M]+ 314.01483142 183.7
[M]- 314.01592858 183.7
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.