CID 25070582

2-benzyl-6,7,8,9-tetrahydro-5h-pyrimido[4,5-d]azepine

Structural Information

Molecular Formula
C15H17N3
SMILES
C1CNCCC2=NC(=NC=C21)CC3=CC=CC=C3
InChI
InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
InChIKey
CZWQBSKNHUVZLI-UHFFFAOYSA-N
Compound name
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

47
Patents

239.14224 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.149516 155.3
[M+Na]+ 262.131458 160.6
[M-H]- 238.134964 157.8
[M+NH4]+ 257.176063 167.8
[M+K]+ 278.105398 158.8
[M+H-H2O]+ 222.139500 145.6
[M+HCOO]- 284.140441 170.4
[M+CH3COO]- 298.156091 164.8
[M+Na-2H]- 260.116906 162.3
[M]+ 239.14169142 147.9
[M]- 239.14278858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe