CID 77068364

4,5-dichloro-3-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H4Cl2O2S
SMILES
CC1=C(SC(=C1Cl)Cl)C(=O)O
InChI
InChI=1S/C6H4Cl2O2S/c1-2-3(7)5(8)11-4(2)6(9)10/h1H3,(H,9,10)
InChIKey
XZOTWSGVXFPSJX-UHFFFAOYSA-N
Compound name
4,5-dichloro-3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

209.93091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.938186 136.7
[M+Na]+ 232.920128 148.5
[M-H]- 208.923634 140.1
[M+NH4]+ 227.964733 159.1
[M+K]+ 248.894068 143.4
[M+H-H2O]+ 192.928170 134.7
[M+HCOO]- 254.929111 146.1
[M+CH3COO]- 268.944761 179.7
[M+Na-2H]- 230.905576 136.2
[M]+ 209.93036142 141.8
[M]- 209.93145858 141.8
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