CID 487382

5h-pyridazino[3,4-b][1,5]benzodiazepin-5-one, 3-chloro-11-cyclopropyl-6,11-dihydro-6-(2-propenyl)-

Structural Information

Molecular Formula
C17H15ClN4O
SMILES
C=CCN1C2=CC=CC=C2N(C3=NN=C(C=C3C1=O)Cl)C4CC4
InChI
InChI=1S/C17H15ClN4O/c1-2-9-21-13-5-3-4-6-14(13)22(11-7-8-11)16-12(17(21)23)10-15(18)19-20-16/h2-6,10-11H,1,7-9H2
InChIKey
ADIBFIMNGRFIHK-UHFFFAOYSA-N
Compound name
3-chloro-11-cyclopropyl-6-prop-2-enylpyridazino[3,4-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10072 183.5
[M+Na]+ 349.08266 195.8
[M-H]- 325.08616 187.5
[M+NH4]+ 344.12726 190.4
[M+K]+ 365.05660 191.0
[M+H-H2O]+ 309.09070 172.3
[M+HCOO]- 371.09164 194.5
[M+CH3COO]- 385.10729 192.3
[M+Na-2H]- 347.06811 186.9
[M]+ 326.09289 185.1
[M]- 326.09399 185.1
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.