CID 487378

5h-pyridazino[3,4-b][1,5]benzodiazepin-5-one, 3-chloro-6,11-dihydro-8-methyl-6,11-dipropyl-

Structural Information

Molecular Formula
C18H21ClN4O
SMILES
CCCN1C2=C(C=C(C=C2)C)N(C(=O)C3=CC(=NN=C31)Cl)CCC
InChI
InChI=1S/C18H21ClN4O/c1-4-8-22-14-7-6-12(3)10-15(14)23(9-5-2)18(24)13-11-16(19)20-21-17(13)22/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey
YPBOWPCGDXRNHF-UHFFFAOYSA-N
Compound name
3-chloro-8-methyl-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

344.14038 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14766 181.5
[M+Na]+ 367.12960 193.2
[M-H]- 343.13310 183.0
[M+NH4]+ 362.17420 193.0
[M+K]+ 383.10354 190.2
[M+H-H2O]+ 327.13764 170.8
[M+HCOO]- 389.13858 191.7
[M+CH3COO]- 403.15423 191.1
[M+Na-2H]- 365.11505 185.0
[M]+ 344.13983 184.3
[M]- 344.14093 184.3
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.