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
2
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]+ 346.990616 171.5
[M+Na]+ 368.972558 181.4
[M-H]- 344.976064 176.4
[M+NH4]+ 364.017163 187.7
[M+K]+ 384.946498 174.7
[M+H-H2O]+ 328.980600 167.8
[M+HCOO]- 390.981541 179.1
[M+CH3COO]- 404.997191 201.6
[M+Na-2H]- 366.958006 169.0
[M]+ 345.98279142 179.2
[M]- 345.98388858 179.2
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.