CID 510837

2,4-dioxo-4-(4-phenyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)butanoic acid

Structural Information

Molecular Formula
C18H16O4S
SMILES
C1CC(C2=C(C1)SC(=C2)C(=O)CC(=O)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H16O4S/c19-14(10-15(20)18(21)22)17-9-13-12(7-4-8-16(13)23-17)11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,21,22)
InChIKey
RZUNECKUOOPOLF-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(4-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.07693 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08421 175.8
[M+Na]+ 351.06615 180.9
[M-H]- 327.06965 181.5
[M+NH4]+ 346.11075 191.7
[M+K]+ 367.04009 176.8
[M+H-H2O]+ 311.07419 169.7
[M+HCOO]- 373.07513 188.3
[M+CH3COO]- 387.09078 204.2
[M+Na-2H]- 349.05160 173.2
[M]+ 328.07638 176.4
[M]- 328.07748 176.4
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.