CID 369143

Nsc640703

Structural Information

Molecular Formula
C12H9ClN4O
SMILES
CC1=C2C(=NC(=N1)Cl)NC3=CC=CC=C3NC2=O
InChI
InChI=1S/C12H9ClN4O/c1-6-9-10(17-12(13)14-6)15-7-4-2-3-5-8(7)16-11(9)18/h2-5H,1H3,(H,16,18)(H,14,15,17)
InChIKey
ILTYRTYJENZTGJ-UHFFFAOYSA-N
Compound name
2-chloro-4-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.04648 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05376 155.5
[M+Na]+ 283.03570 167.3
[M-H]- 259.03920 154.9
[M+NH4]+ 278.08030 168.5
[M+K]+ 299.00964 164.1
[M+H-H2O]+ 243.04374 146.3
[M+HCOO]- 305.04468 165.0
[M+CH3COO]- 319.06033 165.9
[M+Na-2H]- 281.02115 162.8
[M]+ 260.04593 152.4
[M]- 260.04703 152.4
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.