CID 178244193

2-hydroxy-3-isothiocyanato-5-methylhexa-2,4-dienedioic acid

Structural Information

Molecular Formula
C8H7NO5S
SMILES
CC(=CC(=C(C(=O)O)O)N=C=S)C(=O)O
InChI
InChI=1S/C8H7NO5S/c1-4(7(11)12)2-5(9-3-15)6(10)8(13)14/h2,10H,1H3,(H,11,12)(H,13,14)
InChIKey
JHTYGXPHWPJLCE-UHFFFAOYSA-N
Compound name
2-hydroxy-3-isothiocyanato-5-methylhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.00449 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.011766 148.4
[M+Na]+ 251.993708 152.9
[M-H]- 227.997214 145.5
[M+NH4]+ 247.038313 164.1
[M+K]+ 267.967648 150.3
[M+H-H2O]+ 212.001750 143.0
[M+HCOO]- 274.002691 161.0
[M+CH3COO]- 288.018341 184.4
[M+Na-2H]- 249.979156 145.0
[M]+ 229.00394142 147.3
[M]- 229.00503858 147.3
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.