CID 13001421

Isochavicinic acid

Structural Information

Molecular Formula
C12H10O4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\C=C\C(=O)O
InChI
InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1-,4-2+
InChIKey
RHBGITBPARBDPH-HSFFGMMNSA-N
Compound name
(2E,4Z)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

1290
Patents

218.0579 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 146.0
[M+Na]+ 241.04712 153.7
[M-H]- 217.05062 150.3
[M+NH4]+ 236.09172 163.9
[M+K]+ 257.02106 152.3
[M+H-H2O]+ 201.05516 141.0
[M+HCOO]- 263.05610 165.9
[M+CH3COO]- 277.07175 182.2
[M+Na-2H]- 239.03257 151.8
[M]+ 218.05735 147.7
[M]- 218.05845 147.7
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

patents stripe