CID 9840338

Symakalim

Structural Information

Molecular Formula
C17H17N3O4
SMILES
CC1(C(C(C2=C(O1)C=CC(=C2)C#N)OC3=NN(C(=O)C=C3)C)O)C
InChI
InChI=1S/C17H17N3O4/c1-17(2)16(22)15(23-13-6-7-14(21)20(3)19-13)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,22H,1-3H3
InChIKey
RIBYSHCVSQIIJE-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2-dimethyl-4-(1-methyl-6-oxopyridazin-3-yl)oxy-3,4-dihydrochromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

242
Patents

327.12192 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 173.8
[M+Na]+ 350.11114 186.4
[M-H]- 326.11464 177.2
[M+NH4]+ 345.15574 185.0
[M+K]+ 366.08508 181.0
[M+H-H2O]+ 310.11918 158.5
[M+HCOO]- 372.12012 186.6
[M+CH3COO]- 386.13577 217.6
[M+Na-2H]- 348.09659 177.9
[M]+ 327.12137 171.5
[M]- 327.12247 171.5
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