CID 5282224

Abscisic aldehyde

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C
InChI
InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1
InChIKey
RIKWDZWVHUIUAM-KICRZJJPSA-N
Compound name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

89
Patents

248.14125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 158.4
[M+Na]+ 271.13047 168.5
[M+NH4]+ 266.17507 167.1
[M+K]+ 287.10441 159.2
[M-H]- 247.13397 158.1
[M+Na-2H]- 269.11592 163.7
[M]+ 248.14070 159.8
[M]- 248.14180 159.8
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