CID 510640

Bdbm50174489

Structural Information

Molecular Formula
C15H12O4S
SMILES
CC1=C(C=C(S1)C2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H12O4S/c1-9-11(12(16)8-13(17)15(18)19)7-14(20-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKey
NIXVKKZBHCQGCD-UHFFFAOYSA-N
Compound name
4-(2-methyl-5-phenylthiophen-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.04562 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05290 165.1
[M+Na]+ 311.03484 172.4
[M-H]- 287.03834 171.1
[M+NH4]+ 306.07944 182.0
[M+K]+ 327.00878 168.8
[M+H-H2O]+ 271.04288 159.0
[M+HCOO]- 333.04382 181.6
[M+CH3COO]- 347.05947 196.7
[M+Na-2H]- 309.02029 162.4
[M]+ 288.04507 168.5
[M]- 288.04617 168.5
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