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

94
Patents

248.14125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.148526 152.8
[M+Na]+ 271.130468 161.0
[M-H]- 247.133974 155.4
[M+NH4]+ 266.175073 174.1
[M+K]+ 287.104408 157.6
[M+H-H2O]+ 231.138510 149.6
[M+HCOO]- 293.139451 171.6
[M+CH3COO]- 307.155101 192.5
[M+Na-2H]- 269.115916 155.4
[M]+ 248.14070142 153.1
[M]- 248.14179858 153.1
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