CID 2772409

1-pyrimidin-2-yl-1,4-diazepane

Structural Information

Molecular Formula
C9H14N4
SMILES
C1CNCCN(C1)C2=NC=CC=N2
InChI
InChI=1S/C9H14N4/c1-4-11-9(12-5-1)13-7-2-3-10-6-8-13/h1,4-5,10H,2-3,6-8H2
InChIKey
LZOGPVCTSDAYIP-UHFFFAOYSA-N
Compound name
1-pyrimidin-2-yl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

178.12184 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.12912 140.2
[M+Na]+ 201.11106 150.6
[M+NH4]+ 196.15566 146.8
[M+K]+ 217.08500 145.9
[M-H]- 177.11456 141.4
[M+Na-2H]- 199.09651 147.5
[M]+ 178.12129 141.8
[M]- 178.12239 141.8
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