CID 3054628

Brn 3006953

Structural Information

Molecular Formula
C21H25ClO3S
SMILES
CCCC(C)(C(=O)OCC)OC1=CC=C(C=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H25ClO3S/c1-4-14-21(3,20(23)24-5-2)25-18-10-12-19(13-11-18)26-15-16-6-8-17(22)9-7-16/h6-13H,4-5,14-15H2,1-3H3
InChIKey
KIQRLJBLHINPQJ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1213 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12858 192.9
[M+Na]+ 415.11052 199.3
[M-H]- 391.11402 199.2
[M+NH4]+ 410.15512 205.9
[M+K]+ 431.08446 193.4
[M+H-H2O]+ 375.11856 185.6
[M+HCOO]- 437.11950 203.7
[M+CH3COO]- 451.13515 218.1
[M+Na-2H]- 413.09597 192.7
[M]+ 392.12075 202.0
[M]- 392.12185 202.0
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.