CID 5130120

61938-77-0

Structural Information

Molecular Formula
C13H13ClN2O
SMILES
C1CCN2C(=NC3=CC=CC=C3C2=O)C(C1)Cl
InChI
InChI=1S/C13H13ClN2O/c14-10-6-3-4-8-16-12(10)15-11-7-2-1-5-9(11)13(16)17/h1-2,5,7,10H,3-4,6,8H2
InChIKey
NYQPDIJJSBLPPT-UHFFFAOYSA-N
Compound name
6-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.078916 149.9
[M+Na]+ 271.060858 159.9
[M-H]- 247.064364 153.6
[M+NH4]+ 266.105463 166.9
[M+K]+ 287.034798 158.0
[M+H-H2O]+ 231.068900 142.6
[M+HCOO]- 293.069841 163.1
[M+CH3COO]- 307.085491 161.7
[M+Na-2H]- 269.046306 157.3
[M]+ 248.07109142 147.8
[M]- 248.07218858 147.8
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.