CID 154699487

Ns00117252

Structural Information

Molecular Formula
C14H12Cl2O4S
SMILES
C1=CC(=C(C(=C1C(=O)C2=CC=C(S2)O)Cl)Cl)OCCCO
InChI
InChI=1S/C14H12Cl2O4S/c15-12-8(14(19)10-4-5-11(18)21-10)2-3-9(13(12)16)20-7-1-6-17/h2-5,17-18H,1,6-7H2
InChIKey
AQKYWBULJQYLJP-UHFFFAOYSA-N
Compound name
[2,3-dichloro-4-(3-hydroxypropoxy)phenyl]-(5-hydroxythiophen-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.98334 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.99062 174.8
[M+Na]+ 368.97256 187.4
[M+NH4]+ 364.01716 182.2
[M+K]+ 384.94650 180.5
[M-H]- 344.97606 176.6
[M+Na-2H]- 366.95801 179.4
[M]+ 345.98279 178.1
[M]- 345.98389 178.1
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.