CID 57173258

2,4-dichlorothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H2Cl2O2S
SMILES
C1=C(C(=C(S1)Cl)C(=O)O)Cl
InChI
InChI=1S/C5H2Cl2O2S/c6-2-1-10-4(7)3(2)5(8)9/h1H,(H,8,9)
InChIKey
XTOUOEZOPXVPSF-UHFFFAOYSA-N
Compound name
2,4-dichlorothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

195.91525 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.92253 133.0
[M+Na]+ 218.90447 144.4
[M-H]- 194.90797 136.3
[M+NH4]+ 213.94907 155.6
[M+K]+ 234.87841 139.5
[M+H-H2O]+ 178.91251 130.9
[M+HCOO]- 240.91345 142.7
[M+CH3COO]- 254.92910 175.6
[M+Na-2H]- 216.88992 133.5
[M]+ 195.91470 137.4
[M]- 195.91580 137.4
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