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]+ 280.07503 160.3
[M+Na]+ 302.05697 172.9
[M-H]- 278.06047 164.0
[M+NH4]+ 297.10157 175.1
[M+K]+ 318.03091 168.4
[M+H-H2O]+ 262.06501 153.4
[M+HCOO]- 324.06595 175.5
[M+CH3COO]- 338.08160 198.0
[M+Na-2H]- 300.04242 157.9
[M]+ 279.06720 166.1
[M]- 279.06830 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.