CID 37794

Alpha-resorcylic acid, butyl ester, hemihydrate

Structural Information

Molecular Formula
C11H14O4
SMILES
CCCCOC(=O)C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C11H14O4/c1-2-3-4-15-11(14)8-5-9(12)7-10(13)6-8/h5-7,12-13H,2-4H2,1H3
InChIKey
BRKTYNAUVOACDD-UHFFFAOYSA-N
Compound name
butyl 3,5-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

210.0892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09648 144.8
[M+Na]+ 233.07842 152.3
[M-H]- 209.08192 146.1
[M+NH4]+ 228.12302 162.6
[M+K]+ 249.05236 150.2
[M+H-H2O]+ 193.08646 139.3
[M+HCOO]- 255.08740 165.8
[M+CH3COO]- 269.10305 182.0
[M+Na-2H]- 231.06387 148.4
[M]+ 210.08865 146.9
[M]- 210.08975 146.9
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