CID 2384324

70685-06-2

Structural Information

Molecular Formula
C8H7ClO3S
SMILES
C1=C(SC(=C1)Cl)C(=O)CCC(=O)O
InChI
InChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
InChIKey
QVRXRXKGJQLWMJ-UHFFFAOYSA-N
Compound name
4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

217.98044 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.98772 143.8
[M+Na]+ 240.96966 152.7
[M-H]- 216.97316 146.8
[M+NH4]+ 236.01426 164.7
[M+K]+ 256.94360 148.8
[M+H-H2O]+ 200.97770 139.9
[M+HCOO]- 262.97864 157.0
[M+CH3COO]- 276.99429 180.5
[M+Na-2H]- 238.95511 143.1
[M]+ 217.97989 148.3
[M]- 217.98099 148.3
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

No patent data available for this compound.