CID 325813

64261-43-4

Structural Information

Molecular Formula
C13H10ClN3O
SMILES
CN1C2=C(CC3=CC=CC=C3C1=O)C(=NC=N2)Cl
InChI
InChI=1S/C13H10ClN3O/c1-17-12-10(11(14)15-7-16-12)6-8-4-2-3-5-9(8)13(17)18/h2-5,7H,6H2,1H3
InChIKey
BPXGGZBTRPBWBG-UHFFFAOYSA-N
Compound name
1-chloro-5-methyl-11H-pyrimido[4,5-c][2]benzazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.05124 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05852 153.5
[M+Na]+ 282.04046 165.6
[M-H]- 258.04396 156.6
[M+NH4]+ 277.08506 169.2
[M+K]+ 298.01440 163.6
[M+H-H2O]+ 242.04850 145.0
[M+HCOO]- 304.04944 166.8
[M+CH3COO]- 318.06509 165.5
[M+Na-2H]- 280.02591 161.2
[M]+ 259.05069 153.6
[M]- 259.05179 153.6
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.