CID 654376

6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5h-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

Structural Information

Molecular Formula
C17H14FN3OS
SMILES
CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F
InChI
InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChIKey
IEWYEWDDQWYJLU-UHFFFAOYSA-N
Compound name
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

15
Patents

327.08417 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09145 174.2
[M+Na]+ 350.07339 190.7
[M-H]- 326.07689 180.7
[M+NH4]+ 345.11799 192.1
[M+K]+ 366.04733 183.5
[M+H-H2O]+ 310.08143 166.5
[M+HCOO]- 372.08237 192.3
[M+CH3COO]- 386.09802 187.6
[M+Na-2H]- 348.05884 174.6
[M]+ 327.08362 182.9
[M]- 327.08472 182.9
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

patents stripe