CID 37737

2,4-dihydroxy-5-hexylbenzaldehyde

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCCCC1=CC(=C(C=C1O)O)C=O
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-6-10-7-11(9-14)13(16)8-12(10)15/h7-9,15-16H,2-6H2,1H3
InChIKey
UBCGVJPYIHKJRH-UHFFFAOYSA-N
Compound name
5-hexyl-2,4-dihydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

222.1256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.1
[M+Na]+ 245.11482 157.9
[M-H]- 221.11832 151.2
[M+NH4]+ 240.15942 167.8
[M+K]+ 261.08876 154.3
[M+H-H2O]+ 205.12286 144.5
[M+HCOO]- 267.12380 171.1
[M+CH3COO]- 281.13945 186.9
[M+Na-2H]- 243.10027 153.1
[M]+ 222.12505 152.5
[M]- 222.12615 152.5
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