CID 510847

4-[2-methyl-5-(p-tolyl)-3-thienyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C16H14O4S
SMILES
CC1=CC=C(C=C1)C2=CC(=C(S2)C)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H14O4S/c1-9-3-5-11(6-4-9)15-7-12(10(2)21-15)13(17)8-14(18)16(19)20/h3-7H,8H2,1-2H3,(H,19,20)
InChIKey
MNWGCAZSPGUUJX-UHFFFAOYSA-N
Compound name
4-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06128 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06856 168.6
[M+Na]+ 325.05050 176.2
[M-H]- 301.05400 174.7
[M+NH4]+ 320.09510 185.1
[M+K]+ 341.02444 172.4
[M+H-H2O]+ 285.05854 162.5
[M+HCOO]- 347.05948 184.7
[M+CH3COO]- 361.07513 200.9
[M+Na-2H]- 323.03595 164.7
[M]+ 302.06073 172.7
[M]- 302.06183 172.7
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.