CID 9543202

Cis-4-[2-(3-hydroxy)-thionaphthenyl]-2-oxo-3-butenoate

Structural Information

Molecular Formula
C12H8O4S
SMILES
C1=CC=C2C(=C1)C(=C(S2)/C=C\C(=O)C(=O)O)O
InChI
InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5-
InChIKey
CSURGFUIIZATMZ-WAYWQWQTSA-N
Compound name
(Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

248.01433 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.021606 152.1
[M+Na]+ 271.003548 161.7
[M-H]- 247.007054 155.0
[M+NH4]+ 266.048153 171.6
[M+K]+ 286.977488 157.2
[M+H-H2O]+ 231.011590 147.5
[M+HCOO]- 293.012531 168.9
[M+CH3COO]- 307.028181 185.3
[M+Na-2H]- 268.988996 153.3
[M]+ 248.01378142 156.0
[M]- 248.01487858 156.0
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