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]+ 249.07892 149.9
[M+Na]+ 271.06086 159.9
[M-H]- 247.06436 153.6
[M+NH4]+ 266.10546 166.9
[M+K]+ 287.03480 158.0
[M+H-H2O]+ 231.06890 142.6
[M+HCOO]- 293.06984 163.1
[M+CH3COO]- 307.08549 161.7
[M+Na-2H]- 269.04631 157.3
[M]+ 248.07109 147.8
[M]- 248.07219 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.