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]+ 315.02266 165.0
[M+Na]+ 337.00460 174.7
[M-H]- 313.00810 172.7
[M+NH4]+ 332.04920 184.2
[M+K]+ 352.97854 164.3
[M+H-H2O]+ 297.01264 164.6
[M+HCOO]- 359.01358 183.5
[M+CH3COO]- 373.02923 198.2
[M+Na-2H]- 334.99005 166.4
[M]+ 314.01483 183.7
[M]- 314.01593 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.