CID 43444870

3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C7H5ClO3S
SMILES
C1=C(SC(=C1)Cl)CC(=O)C(=O)O
InChI
InChI=1S/C7H5ClO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKey
FWYPQLOKGMSHKB-UHFFFAOYSA-N
Compound name
3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

203.9648 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.97208 139.2
[M+Na]+ 226.95402 148.5
[M-H]- 202.95752 142.4
[M+NH4]+ 221.99862 160.7
[M+K]+ 242.92796 144.9
[M+H-H2O]+ 186.96206 135.6
[M+HCOO]- 248.96300 152.8
[M+CH3COO]- 262.97865 177.6
[M+Na-2H]- 224.93947 139.0
[M]+ 203.96425 143.3
[M]- 203.96535 143.3
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

patents stripe