CID 71025419

A1h2j

Structural Information

Molecular Formula
C16H14Cl2N6O4
SMILES
CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)N)Cl
InChI
InChI=1S/C16H14Cl2N6O4/c1-6(2)8-5-11(21-22-14(8)25)28-12-9(17)3-7(4-10(12)18)24-16(27)20-15(26)13(19)23-24/h3-6H,1-2H3,(H2,19,23)(H,22,25)(H,20,26,27)
InChIKey
YZZBNKVFMULQCU-UHFFFAOYSA-N
Compound name
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

424.04535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05263 192.2
[M+Na]+ 447.03457 204.9
[M-H]- 423.03807 193.9
[M+NH4]+ 442.07917 195.5
[M+K]+ 463.00851 196.4
[M+H-H2O]+ 407.04261 181.9
[M+HCOO]- 469.04355 198.1
[M+CH3COO]- 483.05920 223.3
[M+Na-2H]- 445.02002 192.6
[M]+ 424.04480 195.8
[M]- 424.04590 195.8
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