CID 122681065

2-hydroxy-3-(hydroxymethyl)-5-(2,4,4-trimethylpentan-2-yl)benzaldehyde

Structural Information

Molecular Formula
C16H24O3
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)C=O)O)CO
InChI
InChI=1S/C16H24O3/c1-15(2,3)10-16(4,5)13-6-11(8-17)14(19)12(7-13)9-18/h6-8,18-19H,9-10H2,1-5H3
InChIKey
MJZQNUWFZBVSBL-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(hydroxymethyl)-5-(2,4,4-trimethylpentan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

264.17255 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 164.3
[M+Na]+ 287.16177 174.8
[M+NH4]+ 282.20637 170.2
[M+K]+ 303.13571 170.4
[M-H]- 263.16527 163.5
[M+Na-2H]- 285.14722 167.8
[M]+ 264.17200 165.6
[M]- 264.17310 165.6
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