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

4
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

literature stripe

Patent stripe

patents stripe