CID 2744663

Maybridge4_004251

Structural Information

Molecular Formula
C18H17N3O4
SMILES
CC1=CC=C(C=C1)C(=O)N2C(=C(C(=N2)C)C(=O)OC)C3=NOC(=C3)C
InChI
InChI=1S/C18H17N3O4/c1-10-5-7-13(8-6-10)17(22)21-16(14-9-11(2)25-20-14)15(12(3)19-21)18(23)24-4/h5-9H,1-4H3
InChIKey
PYPNEKJQGFOAJU-UHFFFAOYSA-N
Compound name
methyl 3-methyl-1-(4-methylbenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

339.12192 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.129196 177.0
[M+Na]+ 362.111138 188.1
[M-H]- 338.114644 186.0
[M+NH4]+ 357.155743 189.2
[M+K]+ 378.085078 185.8
[M+H-H2O]+ 322.119180 168.4
[M+HCOO]- 384.120121 198.7
[M+CH3COO]- 398.135771 210.9
[M+Na-2H]- 360.096586 175.6
[M]+ 339.12137142 185.0
[M]- 339.12246858 185.0
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

No patent data available for this compound.