CID 487375

5h-pyridazino[3,4-b][1,5]benzodiazepin-5-one, 3-chloro-6,11-dihydro-6,11-dipropyl-

Structural Information

Molecular Formula
C17H19ClN4O
SMILES
CCCN1C2=CC=CC=C2N(C(=O)C3=CC(=NN=C31)Cl)CCC
InChI
InChI=1S/C17H19ClN4O/c1-3-9-21-13-7-5-6-8-14(13)22(10-4-2)17(23)12-11-15(18)19-20-16(12)21/h5-8,11H,3-4,9-10H2,1-2H3
InChIKey
NCBRWWZYTQNNLN-UHFFFAOYSA-N
Compound name
3-chloro-6,11-dipropylpyridazino[3,4-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12473 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.132006 176.6
[M+Na]+ 353.113948 187.9
[M-H]- 329.117454 177.9
[M+NH4]+ 348.158553 188.4
[M+K]+ 369.087888 184.9
[M+H-H2O]+ 313.121990 165.8
[M+HCOO]- 375.122931 187.1
[M+CH3COO]- 389.138581 186.3
[M+Na-2H]- 351.099396 181.3
[M]+ 330.12418142 178.6
[M]- 330.12527858 178.6
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.