CID 11655188

2-(2-chloro-4-fluoro-phenoxy)-n-(5-methanesulfonyl-adamantan-2-yl)-2-methyl-propionamide

Structural Information

Molecular Formula
C21H27ClFNO4S
SMILES
CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)S(=O)(=O)C)OC4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)
InChIKey
ULLPKOZNMAWTIP-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-fluorophenoxy)-2-methyl-N-(5-methylsulfonyl-2-adamantyl)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

39
Patents

443.13333 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14061 203.9
[M+Na]+ 466.12255 205.7
[M-H]- 442.12605 199.6
[M+NH4]+ 461.16715 221.0
[M+K]+ 482.09649 202.6
[M+H-H2O]+ 426.13059 198.6
[M+HCOO]- 488.13153 197.4
[M+CH3COO]- 502.14718 234.4
[M+Na-2H]- 464.10800 213.1
[M]+ 443.13278 210.8
[M]- 443.13388 210.8
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

patents stripe