CID 3054626

Sgd 9-75

Structural Information

Molecular Formula
C19H21ClO3S
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H21ClO3S/c1-4-22-18(21)19(2,3)23-16-9-11-17(12-10-16)24-13-14-5-7-15(20)8-6-14/h5-12H,4,13H2,1-3H3
InChIKey
UCOWDPKRTOGJMW-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.09 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09728 184.0
[M+Na]+ 387.07922 191.3
[M-H]- 363.08272 190.7
[M+NH4]+ 382.12382 198.1
[M+K]+ 403.05316 185.9
[M+H-H2O]+ 347.08726 177.1
[M+HCOO]- 409.08820 195.4
[M+CH3COO]- 423.10385 212.2
[M+Na-2H]- 385.06467 184.7
[M]+ 364.08945 192.4
[M]- 364.09055 192.4
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.