CID 73193939

2-(2-formyl-1,3,3-trimethylcyclohexyl)-4-hydroxy-5-propan-2-ylbenzaldehyde

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2C=O)(C)C)C)O
InChI
InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3
InChIKey
WFKAJHXRTWDPAT-UHFFFAOYSA-N
Compound name
2-(2-formyl-1,3,3-trimethylcyclohexyl)-4-hydroxy-5-propan-2-ylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 172.3
[M+Na]+ 339.193078 179.6
[M-H]- 315.196584 177.8
[M+NH4]+ 334.237683 190.8
[M+K]+ 355.167018 176.1
[M+H-H2O]+ 299.201120 167.0
[M+HCOO]- 361.202061 188.9
[M+CH3COO]- 375.217711 209.1
[M+Na-2H]- 337.178526 172.2
[M]+ 316.20331142 172.6
[M]- 316.20440858 172.6
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

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