CID 3054627

Sgd 8-75

Structural Information

Molecular Formula
C20H23ClO3S
SMILES
CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H23ClO3S/c1-4-20(3,19(22)23-5-2)24-17-10-12-18(13-11-17)25-14-15-6-8-16(21)9-7-15/h6-13H,4-5,14H2,1-3H3
InChIKey
HSQWFBIWQRRXJS-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.10565 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11293 188.5
[M+Na]+ 401.09487 195.3
[M-H]- 377.09837 194.9
[M+NH4]+ 396.13947 202.0
[M+K]+ 417.06881 189.7
[M+H-H2O]+ 361.10291 181.4
[M+HCOO]- 423.10385 199.6
[M+CH3COO]- 437.11950 215.1
[M+Na-2H]- 399.08032 188.7
[M]+ 378.10510 197.2
[M]- 378.10620 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.