CID 3282572

236735-89-0

Structural Information

Molecular Formula
C14H12Cl2O3S
SMILES
C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCCCO)Cl)Cl
InChI
InChI=1S/C14H12Cl2O3S/c15-12-9(14(18)11-3-1-8-20-11)4-5-10(13(12)16)19-7-2-6-17/h1,3-5,8,17H,2,6-7H2
InChIKey
UGJUNCJBZLALDV-UHFFFAOYSA-N
Compound name
[2,3-dichloro-4-(3-hydroxypropoxy)phenyl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.98843 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99571 171.7
[M+Na]+ 352.97765 185.1
[M+NH4]+ 348.02225 180.1
[M+K]+ 368.95159 177.0
[M-H]- 328.98115 174.5
[M+Na-2H]- 350.96310 177.4
[M]+ 329.98788 175.4
[M]- 329.98898 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.