CID 334337

66427-85-8

Structural Information

Molecular Formula
C11H6Cl2N4O
SMILES
C1=CC2=C(C=C1Cl)C(=O)NC3=CN=C(N=C3N2)Cl
InChI
InChI=1S/C11H6Cl2N4O/c12-5-1-2-7-6(3-5)10(18)16-8-4-14-11(13)17-9(8)15-7/h1-4H,(H,16,18)(H,14,15,17)
InChIKey
WWUWYSXCIDEZNN-UHFFFAOYSA-N
Compound name
2,8-dichloro-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.99185 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.99913 154.3
[M+Na]+ 302.98107 167.3
[M-H]- 278.98457 152.9
[M+NH4]+ 298.02567 167.0
[M+K]+ 318.95501 163.7
[M+H-H2O]+ 262.98911 144.9
[M+HCOO]- 324.99005 159.4
[M+CH3COO]- 339.00570 164.4
[M+Na-2H]- 300.96652 161.6
[M]+ 279.99130 151.8
[M]- 279.99240 151.8
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.