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

No literature data available for this compound.

Patent stripe

patents stripe