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 171.5
[M+Na]+ 368.97256 181.4
[M-H]- 344.97606 176.4
[M+NH4]+ 364.01716 187.7
[M+K]+ 384.94650 174.7
[M+H-H2O]+ 328.98060 167.8
[M+HCOO]- 390.98154 179.1
[M+CH3COO]- 404.99719 201.6
[M+Na-2H]- 366.95801 169.0
[M]+ 345.98279 179.2
[M]- 345.98389 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.