CID 82582

Nonyl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C16H24O5
SMILES
CCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C16H24O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h10-11,17-19H,2-9H2,1H3
InChIKey
KSNJEADFLJNDCP-UHFFFAOYSA-N
Compound name
nonyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

144
Patents

296.16238 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.169656 170.5
[M+Na]+ 319.151598 176.0
[M-H]- 295.155104 169.6
[M+NH4]+ 314.196203 184.1
[M+K]+ 335.125538 172.6
[M+H-H2O]+ 279.159640 164.0
[M+HCOO]- 341.160581 188.4
[M+CH3COO]- 355.176231 198.1
[M+Na-2H]- 317.137046 170.2
[M]+ 296.16183142 174.2
[M]- 296.16292858 174.2
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