CID 2757922

845790-40-1

Structural Information

Molecular Formula
C9H9ClO3S
SMILES
C1=C(SC(=C1)Cl)C(=O)CCCC(=O)O
InChI
InChI=1S/C9H9ClO3S/c10-8-5-4-7(14-8)6(11)2-1-3-9(12)13/h4-5H,1-3H2,(H,12,13)
InChIKey
DJQOCQPXZYBTPA-UHFFFAOYSA-N
Compound name
5-(5-chlorothiophen-2-yl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.9961 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.003376 148.3
[M+Na]+ 254.985318 156.8
[M-H]- 230.988824 151.2
[M+NH4]+ 250.029923 168.7
[M+K]+ 270.959258 152.7
[M+H-H2O]+ 214.993360 144.3
[M+HCOO]- 276.994301 161.3
[M+CH3COO]- 291.009951 183.5
[M+Na-2H]- 252.970766 147.2
[M]+ 231.99555142 153.2
[M]- 231.99664858 153.2
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.