CID 9955733

Cl-283796

Structural Information

Molecular Formula
C28H41ClN2O
SMILES
CCCCCCCN(CC1=CC=C(C=C1)CCC(C)C)C(=O)NC2=C(C=C(C=C2C)Cl)C
InChI
InChI=1S/C28H41ClN2O/c1-6-7-8-9-10-17-31(20-25-15-13-24(14-16-25)12-11-21(2)3)28(32)30-27-22(4)18-26(29)19-23(27)5/h13-16,18-19,21H,6-12,17,20H2,1-5H3,(H,30,32)
InChIKey
YQFGILAFZYCULR-UHFFFAOYSA-N
Compound name
3-(4-chloro-2,6-dimethylphenyl)-1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

456.29074 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29802 221.8
[M+Na]+ 479.27996 225.0
[M-H]- 455.28346 228.2
[M+NH4]+ 474.32456 231.9
[M+K]+ 495.25390 218.6
[M+H-H2O]+ 439.28800 212.5
[M+HCOO]- 501.28894 237.7
[M+CH3COO]- 515.30459 246.5
[M+Na-2H]- 477.26541 216.4
[M]+ 456.29019 228.9
[M]- 456.29129 228.9
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