CID 488254

1,4-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,4-diazepane

Structural Information

Molecular Formula
C25H32N6
SMILES
C1CNC(=NC1)C2=CC=C(C=C2)N3CCCN(CC3)C4=CC=C(C=C4)C5=NCCCN5
InChI
InChI=1S/C25H32N6/c1-12-26-24(27-13-1)20-4-8-22(9-5-20)30-16-3-17-31(19-18-30)23-10-6-21(7-11-23)25-28-14-2-15-29-25/h4-11H,1-3,12-19H2,(H,26,27)(H,28,29)
InChIKey
KDOAVCHLHBJIOD-UHFFFAOYSA-N
Compound name
1,4-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.26886 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.27614 210.5
[M+Na]+ 439.25808 210.9
[M-H]- 415.26158 213.5
[M+NH4]+ 434.30268 208.9
[M+K]+ 455.23202 204.8
[M+H-H2O]+ 399.26612 192.6
[M+HCOO]- 461.26706 213.4
[M+CH3COO]- 475.28271 212.2
[M+Na-2H]- 437.24353 208.8
[M]+ 416.26831 193.7
[M]- 416.26941 193.7
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

No patent data available for this compound.