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]+ 184.063596 133.2
[M+Na]+ 206.045538 141.3
[M-H]- 182.049044 132.9
[M+NH4]+ 201.090143 149.3
[M+K]+ 222.019478 140.4
[M+H-H2O]+ 166.053580 124.7
[M+HCOO]- 228.054521 145.0
[M+CH3COO]- 242.070171 144.4
[M+Na-2H]- 204.030986 141.3
[M]+ 183.05577142 127.6
[M]- 183.05686858 127.6
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.