CID 730427

24760-36-9

Structural Information

Molecular Formula
C14H8O2S
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=CC=CS3)C2=O
InChI
InChI=1S/C14H8O2S/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-8H
InChIKey
TWXXLVDSKBCTBT-UHFFFAOYSA-N
Compound name
2-(thiophen-2-ylmethylidene)indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

240.0245 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03178 153.5
[M+Na]+ 263.01372 164.9
[M-H]- 239.01722 162.7
[M+NH4]+ 258.05832 176.9
[M+K]+ 278.98766 159.9
[M+H-H2O]+ 223.02176 149.1
[M+HCOO]- 285.02270 174.2
[M+CH3COO]- 299.03835 168.0
[M+Na-2H]- 260.99917 153.6
[M]+ 240.02395 156.5
[M]- 240.02505 156.5
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