CID 49768125

Schembl4371997

Structural Information

Molecular Formula
C18H16BrClN2O2
SMILES
C[C@H]1CC(=NNC1=O)CC2=CC(=C(C=C2)Cl)OC3=CC(=CC=C3)Br
InChI
InChI=1S/C18H16BrClN2O2/c1-11-7-14(21-22-18(11)23)8-12-5-6-16(20)17(9-12)24-15-4-2-3-13(19)10-15/h2-6,9-11H,7-8H2,1H3,(H,22,23)/t11-/m0/s1
InChIKey
UDHXLRWETFZAMI-NSHDSACASA-N
Compound name
(5S)-3-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-5-methyl-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

406.00836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01564 183.3
[M+Na]+ 428.99758 194.9
[M-H]- 405.00108 191.3
[M+NH4]+ 424.04218 195.7
[M+K]+ 444.97152 180.2
[M+H-H2O]+ 389.00562 180.7
[M+HCOO]- 451.00656 194.5
[M+CH3COO]- 465.02221 194.7
[M+Na-2H]- 426.98303 186.3
[M]+ 406.00781 202.3
[M]- 406.00891 202.3
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

patents stripe