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

33
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 143.7
[M+Na]+ 221.02428 150.7
[M-H]- 197.02778 146.1
[M+NH4]+ 216.06888 164.3
[M+K]+ 236.99822 148.5
[M+H-H2O]+ 181.03232 138.4
[M+HCOO]- 243.03326 161.2
[M+CH3COO]- 257.04891 178.5
[M+Na-2H]- 219.00973 143.5
[M]+ 198.03451 146.4
[M]- 198.03561 146.4
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