CID 9889686

447c88

Structural Information

Molecular Formula
C27H38F2N2O
SMILES
CCCCCCCNC(=O)NC1=C(C=C(C=C1F)F)CCC2=CC=C(C=C2)CC(C)(C)C
InChI
InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
InChIKey
XWWXRQIQZOTQGF-UHFFFAOYSA-N
Compound name
1-[2-[2-[4-(2,2-dimethylpropyl)phenyl]ethyl]-4,6-difluorophenyl]-3-heptylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

444.29523 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.30251 216.0
[M+Na]+ 467.28445 219.5
[M-H]- 443.28795 218.7
[M+NH4]+ 462.32905 225.1
[M+K]+ 483.25839 212.8
[M+H-H2O]+ 427.29249 204.7
[M+HCOO]- 489.29343 233.4
[M+CH3COO]- 503.30908 241.2
[M+Na-2H]- 465.26990 213.2
[M]+ 444.29468 216.8
[M]- 444.29578 216.8
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