CID 178244138

2-hydroxy-6-isothiocyanato-3,5-dimethyl-6-oxohexa-2,4-dienoic acid

Structural Information

Molecular Formula
C9H9NO4S
SMILES
CC(=CC(=C(C(=O)O)O)C)C(=O)N=C=S
InChI
InChI=1S/C9H9NO4S/c1-5(7(11)9(13)14)3-6(2)8(12)10-4-15/h3,11H,1-2H3,(H,13,14)
InChIKey
BFAMZQAMDICCSK-UHFFFAOYSA-N
Compound name
2-hydroxy-6-isothiocyanato-3,5-dimethyl-6-oxohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.02522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 149.7
[M+Na]+ 250.014438 154.5
[M-H]- 226.017944 148.3
[M+NH4]+ 245.059043 166.5
[M+K]+ 265.988378 152.0
[M+H-H2O]+ 210.022480 144.2
[M+HCOO]- 272.023421 163.3
[M+CH3COO]- 286.039071 186.8
[M+Na-2H]- 247.999886 146.2
[M]+ 227.02467142 149.4
[M]- 227.02576858 149.4
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.