CID 129929313

4-chloro-5h,6h,7h,8h,9h-pyrimido[4,5-b]azepine

Structural Information

Molecular Formula
C8H10ClN3
SMILES
C1CCNC2=C(C1)C(=NC=N2)Cl
InChI
InChI=1S/C8H10ClN3/c9-7-6-3-1-2-4-10-8(6)12-5-11-7/h5H,1-4H2,(H,10,11,12)
InChIKey
UGHFOBAAXNQDSS-UHFFFAOYSA-N
Compound name
4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.05632 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06360 133.4
[M+Na]+ 206.04554 145.3
[M+NH4]+ 201.09014 141.4
[M+K]+ 222.01948 139.9
[M-H]- 182.04904 134.2
[M+Na-2H]- 204.03099 139.9
[M]+ 183.05577 135.5
[M]- 183.05687 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.