CID 3046173

2,6-dihydroxy-4-pentylbenzoic acid

Structural Information

Molecular Formula
C12H16O4
SMILES
CCCCCC1=CC(=C(C(=C1)O)C(=O)O)O
InChI
InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)11(12(15)16)10(14)7-8/h6-7,13-14H,2-5H2,1H3,(H,15,16)
InChIKey
KVTHCMJOLDRHCA-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-4-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

224.10486 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 149.3
[M+Na]+ 247.094078 156.7
[M-H]- 223.097584 149.2
[M+NH4]+ 242.138683 166.0
[M+K]+ 263.068018 153.6
[M+H-H2O]+ 207.102120 144.0
[M+HCOO]- 269.103061 168.4
[M+CH3COO]- 283.118711 184.6
[M+Na-2H]- 245.079526 151.1
[M]+ 224.10431142 150.3
[M]- 224.10540858 150.3
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