CID 10847392

2,4,6-cycloheptatrien-1-one, 2,3,7-trihydroxy-6-(3-thienyl)-

Structural Information

Molecular Formula
C11H8O4S
SMILES
C1=CC(=O)C(=C(C(=C1C2=CSC=C2)O)O)O
InChI
InChI=1S/C11H8O4S/c12-8-2-1-7(6-3-4-16-5-6)9(13)11(15)10(8)14/h1-5H,(H3,12,13,14,15)
InChIKey
QWEDOJNFSGBCCP-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-5-thiophen-3-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

236.01433 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.02161 148.4
[M+Na]+ 259.00355 156.8
[M-H]- 235.00705 154.1
[M+NH4]+ 254.04815 165.6
[M+K]+ 274.97749 157.5
[M+H-H2O]+ 219.01159 144.1
[M+HCOO]- 281.01253 166.3
[M+CH3COO]- 295.02818 183.0
[M+Na-2H]- 256.98900 148.8
[M]+ 236.01378 148.3
[M]- 236.01488 148.3
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