CID 125893

Cl-277082

Structural Information

Molecular Formula
C26H36F2N2O
SMILES
CCCCCCCN(CC1=CC=C(C=C1)CC(C)(C)C)C(=O)NC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C26H36F2N2O/c1-5-6-7-8-9-16-30(25(31)29-24-15-14-22(27)17-23(24)28)19-21-12-10-20(11-13-21)18-26(2,3)4/h10-15,17H,5-9,16,18-19H2,1-4H3,(H,29,31)
InChIKey
QKJLDOBXDUVGEE-UHFFFAOYSA-N
Compound name
3-(2,4-difluorophenyl)-1-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1-heptylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

355
Patents

430.27957 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.28685 211.7
[M+Na]+ 453.26879 214.9
[M-H]- 429.27229 215.7
[M+NH4]+ 448.31339 221.8
[M+K]+ 469.24273 209.8
[M+H-H2O]+ 413.27683 200.2
[M+HCOO]- 475.27777 230.1
[M+CH3COO]- 489.29342 240.3
[M+Na-2H]- 451.25424 209.4
[M]+ 430.27902 213.0
[M]- 430.28012 213.0
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