CID 3099034

1,1'-hexamethylenebis(3-(3-pyridylmethyl)urea)

Structural Information

Molecular Formula
C20H28N6O2
SMILES
C1=CC(=CN=C1)CNC(=O)NCCCCCCNC(=O)NCC2=CN=CC=C2
InChI
InChI=1S/C20H28N6O2/c27-19(25-15-17-7-5-9-21-13-17)23-11-3-1-2-4-12-24-20(28)26-16-18-8-6-10-22-14-18/h5-10,13-14H,1-4,11-12,15-16H2,(H2,23,25,27)(H2,24,26,28)
InChIKey
MHRZYVYAAMLZJC-UHFFFAOYSA-N
Compound name
1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

384.2274 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23468 190.4
[M+Na]+ 407.21662 190.8
[M-H]- 383.22012 192.8
[M+NH4]+ 402.26122 197.2
[M+K]+ 423.19056 186.4
[M+H-H2O]+ 367.22466 178.5
[M+HCOO]- 429.22560 213.1
[M+CH3COO]- 443.24125 227.3
[M+Na-2H]- 405.20207 195.9
[M]+ 384.22685 189.5
[M]- 384.22795 189.5
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