CID 366803

Nsc635575

Structural Information

Molecular Formula
C9H10O3S
SMILES
CC1=CC=C(S1)CCC(=O)C(=O)O
InChI
InChI=1S/C9H10O3S/c1-6-2-3-7(13-6)4-5-8(10)9(11)12/h2-3H,4-5H2,1H3,(H,11,12)
InChIKey
BAZNCHPAIKWYFC-UHFFFAOYSA-N
Compound name
4-(5-methylthiophen-2-yl)-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 142.7
[M+Na]+ 221.02428 150.5
[M-H]- 197.02778 145.5
[M+NH4]+ 216.06888 163.6
[M+K]+ 236.99822 148.3
[M+H-H2O]+ 181.03232 137.7
[M+HCOO]- 243.03326 160.1
[M+CH3COO]- 257.04891 179.7
[M+Na-2H]- 219.00973 141.9
[M]+ 198.03451 145.8
[M]- 198.03561 145.8
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.