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

119
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 138.6
[M+Na]+ 201.11106 142.8
[M-H]- 177.11456 138.6
[M+NH4]+ 196.15566 150.8
[M+K]+ 217.08500 143.3
[M+H-H2O]+ 161.11910 127.4
[M+HCOO]- 223.12004 152.9
[M+CH3COO]- 237.13569 148.1
[M+Na-2H]- 199.09651 145.3
[M]+ 178.12129 129.1
[M]- 178.12239 129.1
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