CID 3068472

Benzene, 4-(((2-(4-chlorophenyl)-2-methylpropyl)thio)methyl)-1-fluoro-2-phenoxy-

Structural Information

Molecular Formula
C23H22ClFOS
SMILES
CC(C)(CSCC1=CC(=C(C=C1)F)OC2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H22ClFOS/c1-23(2,18-9-11-19(24)12-10-18)16-27-15-17-8-13-21(25)22(14-17)26-20-6-4-3-5-7-20/h3-14H,15-16H2,1-2H3
InChIKey
JFWOUAMVZCDKSB-UHFFFAOYSA-N
Compound name
4-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]-1-fluoro-2-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

400.10638 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11366 193.7
[M+Na]+ 423.09560 201.9
[M-H]- 399.09910 201.9
[M+NH4]+ 418.14020 206.2
[M+K]+ 439.06954 193.7
[M+H-H2O]+ 383.10364 184.4
[M+HCOO]- 445.10458 204.5
[M+CH3COO]- 459.12023 220.3
[M+Na-2H]- 421.08105 194.3
[M]+ 400.10583 198.8
[M]- 400.10693 198.8
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

patents stripe