CID 210547

21280-10-4

Structural Information

Molecular Formula
C17H20N4O2
SMILES
C1CN(CCN(C1)C2=NC=CC=N2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H20N4O2/c1-5-18-17(19-6-1)21-8-2-7-20(9-10-21)12-14-3-4-15-16(11-14)23-13-22-15/h1,3-6,11H,2,7-10,12-13H2
InChIKey
WXCHHZUXZLMYTR-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrimidin-2-yl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.15863 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 172.3
[M+Na]+ 335.14785 177.6
[M-H]- 311.15135 178.8
[M+NH4]+ 330.19245 180.1
[M+K]+ 351.12179 177.9
[M+H-H2O]+ 295.15589 159.9
[M+HCOO]- 357.15683 184.6
[M+CH3COO]- 371.17248 181.0
[M+Na-2H]- 333.13330 175.3
[M]+ 312.15808 167.3
[M]- 312.15918 167.3
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

No patent data available for this compound.