CID 18938016

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

Structural Information

Molecular Formula
C6H4Cl2O2S
SMILES
CC1=C(SC(=C1C(=O)O)Cl)Cl
InChI
InChI=1S/C6H4Cl2O2S/c1-2-3(6(9)10)5(8)11-4(2)7/h1H3,(H,9,10)
InChIKey
JPYXBZFCVCNOHB-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

209.93091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.93819 136.7
[M+Na]+ 232.92013 148.5
[M-H]- 208.92363 140.1
[M+NH4]+ 227.96473 159.1
[M+K]+ 248.89407 143.4
[M+H-H2O]+ 192.92817 134.7
[M+HCOO]- 254.92911 146.1
[M+CH3COO]- 268.94476 179.7
[M+Na-2H]- 230.90558 136.2
[M]+ 209.93036 141.8
[M]- 209.93146 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