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]+ 265.179826 163.0
[M+Na]+ 287.161768 170.4
[M-H]- 263.165274 164.3
[M+NH4]+ 282.206373 179.3
[M+K]+ 303.135708 167.2
[M+H-H2O]+ 247.169810 158.3
[M+HCOO]- 309.170751 179.9
[M+CH3COO]- 323.186401 196.3
[M+Na-2H]- 285.147216 166.4
[M]+ 264.17200142 165.5
[M]- 264.17309858 165.5
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