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
1
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]+ 249.02161 152.1
[M+Na]+ 271.00355 161.7
[M-H]- 247.00705 155.0
[M+NH4]+ 266.04815 171.6
[M+K]+ 286.97749 157.2
[M+H-H2O]+ 231.01159 147.5
[M+HCOO]- 293.01253 168.9
[M+CH3COO]- 307.02818 185.3
[M+Na-2H]- 268.98900 153.3
[M]+ 248.01378 156.0
[M]- 248.01488 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