CID 28818803

4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C12H13N3O3S
SMILES
CC1=C(C(=O)N(N=C1C)C)C2=NC(=C(S2)C(=O)O)C
InChI
InChI=1S/C12H13N3O3S/c1-5-6(2)14-15(4)11(16)8(5)10-13-7(3)9(19-10)12(17)18/h1-4H3,(H,17,18)
InChIKey
IABJIKOAFMMHHZ-UHFFFAOYSA-N
Compound name
4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.06775 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.075026 160.3
[M+Na]+ 302.056968 172.9
[M-H]- 278.060474 164.0
[M+NH4]+ 297.101573 175.1
[M+K]+ 318.030908 168.4
[M+H-H2O]+ 262.065010 153.4
[M+HCOO]- 324.065951 175.5
[M+CH3COO]- 338.081601 198.0
[M+Na-2H]- 300.042416 157.9
[M]+ 279.06720142 166.1
[M]- 279.06829858 166.1
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.