CID 54744

Para-imazamethabenz methyl

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C
InChI
InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)
InChIKey
FFCCBBNQPIMUJI-UHFFFAOYSA-N
Compound name
methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

646
Patents

288.1474 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 165.4
[M+Na]+ 311.136618 174.1
[M-H]- 287.140124 169.0
[M+NH4]+ 306.181223 181.9
[M+K]+ 327.110558 170.9
[M+H-H2O]+ 271.144660 158.6
[M+HCOO]- 333.145601 183.5
[M+CH3COO]- 347.161251 200.9
[M+Na-2H]- 309.122066 164.9
[M]+ 288.14685142 167.3
[M]- 288.14794858 167.3
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