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 169.9
[M+Na]+ 352.97765 179.8
[M-H]- 328.98115 175.8
[M+NH4]+ 348.02225 187.3
[M+K]+ 368.95159 173.1
[M+H-H2O]+ 312.98569 165.7
[M+HCOO]- 374.98663 178.8
[M+CH3COO]- 389.00228 200.7
[M+Na-2H]- 350.96310 168.1
[M]+ 329.98788 177.6
[M]- 329.98898 177.6
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.