CID 6444702

Abscissic acid ethyl ester

Structural Information

Molecular Formula
C17H24O4
SMILES
CCOC(=O)/C=C(/C)\C=C\C1(C(=CC(=O)CC1(C)C)C)O
InChI
InChI=1S/C17H24O4/c1-6-21-15(19)9-12(2)7-8-17(20)13(3)10-14(18)11-16(17,4)5/h7-10,20H,6,11H2,1-5H3/b8-7+,12-9-
InChIKey
XCGJMMCHEDXHTP-GHYOLMRSSA-N
Compound name
ethyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 164.6
[M+Na]+ 315.15667 171.6
[M-H]- 291.16017 166.8
[M+NH4]+ 310.20127 184.0
[M+K]+ 331.13061 169.0
[M+H-H2O]+ 275.16471 161.2
[M+HCOO]- 337.16565 181.9
[M+CH3COO]- 351.18130 200.9
[M+Na-2H]- 313.14212 165.2
[M]+ 292.16690 166.4
[M]- 292.16800 166.4
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

No patent data available for this compound.