CID 510827

4-(4,5-dihydrobenzo[g]benzothiophen-2-yl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C16H12O4S
SMILES
C1CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12O4S/c17-12(8-13(18)16(19)20)14-7-10-6-5-9-3-1-2-4-11(9)15(10)21-14/h1-4,7H,5-6,8H2,(H,19,20)
InChIKey
FXEAYHJBERYEMX-UHFFFAOYSA-N
Compound name
4-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.04562 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05290 166.4
[M+Na]+ 323.03484 173.4
[M-H]- 299.03834 170.3
[M+NH4]+ 318.07944 184.8
[M+K]+ 339.00878 169.5
[M+H-H2O]+ 283.04288 161.4
[M+HCOO]- 345.04382 179.3
[M+CH3COO]- 359.05947 199.7
[M+Na-2H]- 321.02029 166.6
[M]+ 300.04507 169.2
[M]- 300.04617 169.2
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.