CID 41658

Anp 4316

Structural Information

Molecular Formula
C13H8Cl2O4S
SMILES
C1=CC(=C(C(=C1C(=O)C2=CSC=C2)Cl)Cl)OCC(=O)O
InChI
InChI=1S/C13H8Cl2O4S/c14-11-8(13(18)7-3-4-20-6-7)1-2-9(12(11)15)19-5-10(16)17/h1-4,6H,5H2,(H,16,17)
InChIKey
FCWMZGOTKKOFPK-UHFFFAOYSA-N
Compound name
2-[2,3-dichloro-4-(thiophene-3-carbonyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.95203 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.95931 166.9
[M+Na]+ 352.94125 176.9
[M-H]- 328.94475 173.2
[M+NH4]+ 347.98585 184.0
[M+K]+ 368.91519 171.1
[M+H-H2O]+ 312.94929 163.1
[M+HCOO]- 374.95023 175.6
[M+CH3COO]- 388.96588 199.9
[M+Na-2H]- 350.92670 164.9
[M]+ 329.95148 174.5
[M]- 329.95258 174.5
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.