CID 5376187

Sorbicillin

Structural Information

Molecular Formula
C14H16O3
SMILES
C/C=C/C=C/C(=O)C1=C(C(=C(C(=C1)C)O)C)O
InChI
InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+
InChIKey
RKKPUBAAIGFXOG-YTXTXJHMSA-N
Compound name
(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

41
Patents

232.10994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 151.1
[M+Na]+ 255.09916 160.0
[M-H]- 231.10266 152.8
[M+NH4]+ 250.14376 168.7
[M+K]+ 271.07310 155.5
[M+H-H2O]+ 215.10720 146.1
[M+HCOO]- 277.10814 171.3
[M+CH3COO]- 291.12379 189.2
[M+Na-2H]- 253.08461 151.9
[M]+ 232.10939 152.2
[M]- 232.11049 152.2
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