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]+ 330.959306 166.9
[M+Na]+ 352.941248 176.9
[M-H]- 328.944754 173.2
[M+NH4]+ 347.985853 184.0
[M+K]+ 368.915188 171.1
[M+H-H2O]+ 312.949290 163.1
[M+HCOO]- 374.950231 175.6
[M+CH3COO]- 388.965881 199.9
[M+Na-2H]- 350.926696 164.9
[M]+ 329.95148142 174.5
[M]- 329.95257858 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.