CID 6312686

(2,3-dichloro-4-(2-(2-thenoyl)vinyl)phenoxy)acetic acid

Structural Information

Molecular Formula
C15H10Cl2O4S
SMILES
C1=CSC(=C1)C(=O)/C=C/C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C15H10Cl2O4S/c16-14-9(3-5-10(18)12-2-1-7-22-12)4-6-11(15(14)17)21-8-13(19)20/h1-7H,8H2,(H,19,20)/b5-3+
InChIKey
NEFNTKXPJAWGGJ-HWKANZROSA-N
Compound name
2-[2,3-dichloro-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.96768 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.97496 175.7
[M+Na]+ 378.95690 185.2
[M-H]- 354.96040 181.7
[M+NH4]+ 374.00150 191.8
[M+K]+ 394.93084 178.3
[M+H-H2O]+ 338.96494 171.6
[M+HCOO]- 400.96588 183.9
[M+CH3COO]- 414.98153 204.3
[M+Na-2H]- 376.94235 172.6
[M]+ 355.96713 183.2
[M]- 355.96823 183.2
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.