CID 255155

22971-62-6

Structural Information

Molecular Formula
C9H10O3S
SMILES
C1=CSC(=C1)C(=O)CCCC(=O)O
InChI
InChI=1S/C9H10O3S/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)
InChIKey
GSQMRVFOHNXKOR-UHFFFAOYSA-N
Compound name
5-oxo-5-thiophen-2-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

198.03506 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 143.9
[M+Na]+ 221.02428 152.5
[M+NH4]+ 216.06888 151.1
[M+K]+ 236.99822 147.8
[M-H]- 197.02778 143.4
[M+Na-2H]- 219.00973 146.7
[M]+ 198.03451 145.1
[M]- 198.03561 145.1
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