CID 210547

Brn 3006089

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]+ 313.165906 172.3
[M+Na]+ 335.147848 177.6
[M-H]- 311.151354 178.8
[M+NH4]+ 330.192453 180.1
[M+K]+ 351.121788 177.9
[M+H-H2O]+ 295.155890 159.9
[M+HCOO]- 357.156831 184.6
[M+CH3COO]- 371.172481 181.0
[M+Na-2H]- 333.133296 175.3
[M]+ 312.15808142 167.3
[M]- 312.15917858 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.