CID 73307

Jacaranone

Structural Information

Molecular Formula
C9H10O4
SMILES
COC(=O)CC1(C=CC(=O)C=C1)O
InChI
InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3
InChIKey
WJZSKNRPRWCLLK-UHFFFAOYSA-N
Compound name
methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

16
Patents

182.0579 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 135.2
[M+Na]+ 205.04712 143.3
[M-H]- 181.05062 137.9
[M+NH4]+ 200.09172 156.5
[M+K]+ 221.02106 142.4
[M+H-H2O]+ 165.05516 130.8
[M+HCOO]- 227.05610 157.2
[M+CH3COO]- 241.07175 176.3
[M+Na-2H]- 203.03257 141.5
[M]+ 182.05735 136.3
[M]- 182.05845 136.3
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