CID 368768

Nsc639964

Structural Information

Molecular Formula
C13H15N3O
SMILES
CN1CCCN2C(=NC3=CC=CC=C3C2=O)C1
InChI
InChI=1S/C13H15N3O/c1-15-7-4-8-16-12(9-15)14-11-6-3-2-5-10(11)13(16)17/h2-3,5-6H,4,7-9H2,1H3
InChIKey
XDBCKPWHLFZQKL-UHFFFAOYSA-N
Compound name
2-methyl-1,3,4,5-tetrahydro-[1,4]diazepino[2,1-b]quinazolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.1215 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 149.5
[M+Na]+ 252.11072 158.3
[M-H]- 228.11422 152.3
[M+NH4]+ 247.15532 165.0
[M+K]+ 268.08466 157.5
[M+H-H2O]+ 212.11876 140.9
[M+HCOO]- 274.11970 165.6
[M+CH3COO]- 288.13535 160.8
[M+Na-2H]- 250.09617 157.2
[M]+ 229.12095 146.0
[M]- 229.12205 146.0
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.