CID 5281166

Jasmonic acid

Structural Information

Molecular Formula
C12H18O3
SMILES
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
InChI
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChIKey
ZNJFBWYDHIGLCU-HWKXXFMVSA-N
Compound name
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4357
References

20749
Patents

210.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 149.4
[M+Na]+ 233.11482 155.4
[M-H]- 209.11832 151.1
[M+NH4]+ 228.15942 169.5
[M+K]+ 249.08876 152.6
[M+H-H2O]+ 193.12286 144.4
[M+HCOO]- 255.12380 169.5
[M+CH3COO]- 269.13945 184.5
[M+Na-2H]- 231.10027 148.9
[M]+ 210.12505 148.6
[M]- 210.12615 148.6
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

patents stripe