CID 3043653

Acetic acid, (4-(benzo(b)thien-2-ylcarbonyl)-2,3-dichlorophenoxy)-

Structural Information

Molecular Formula
C17H10Cl2O4S
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)C3=C(C(=C(C=C3)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C17H10Cl2O4S/c18-15-10(5-6-11(16(15)19)23-8-14(20)21)17(22)13-7-9-3-1-2-4-12(9)24-13/h1-7H,8H2,(H,20,21)
InChIKey
UIDQDDKWOIUNEE-UHFFFAOYSA-N
Compound name
2-[4-(1-benzothiophene-2-carbonyl)-2,3-dichlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.96768 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.97496 179.9
[M+Na]+ 402.95690 191.3
[M-H]- 378.96040 187.3
[M+NH4]+ 398.00150 196.3
[M+K]+ 418.93084 184.7
[M+H-H2O]+ 362.96494 175.8
[M+HCOO]- 424.96588 188.5
[M+CH3COO]- 438.98153 210.3
[M+Na-2H]- 400.94235 179.3
[M]+ 379.96713 190.0
[M]- 379.96823 190.0
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.