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]+ 233.00338 148.3
[M+Na]+ 254.98532 156.8
[M-H]- 230.98882 151.2
[M+NH4]+ 250.02992 168.7
[M+K]+ 270.95926 152.7
[M+H-H2O]+ 214.99336 144.3
[M+HCOO]- 276.99430 161.3
[M+CH3COO]- 291.00995 183.5
[M+Na-2H]- 252.97077 147.2
[M]+ 231.99555 153.2
[M]- 231.99665 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.