CID 334335

66427-83-6

Structural Information

Molecular Formula
C11H7ClN4O
SMILES
C1=CC=C2C(=C1)C(=O)NC3=CN=C(N=C3N2)Cl
InChI
InChI=1S/C11H7ClN4O/c12-11-13-5-8-9(16-11)14-7-4-2-1-3-6(7)10(17)15-8/h1-5H,(H,15,17)(H,13,14,16)
InChIKey
JQQCNZKVCGQHEY-UHFFFAOYSA-N
Compound name
2-chloro-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

246.03084 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03812 150.3
[M+Na]+ 269.02006 161.7
[M-H]- 245.02356 149.5
[M+NH4]+ 264.06466 163.5
[M+K]+ 284.99400 158.5
[M+H-H2O]+ 229.02810 141.1
[M+HCOO]- 291.02904 160.1
[M+CH3COO]- 305.04469 160.8
[M+Na-2H]- 267.00551 158.9
[M]+ 246.03029 146.5
[M]- 246.03139 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.