CID 54594096

Methyl 4-methyl-3-{[(4-methyl-1h-imidazol-5-yl)methyl]amino}benzoate

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)NCC2=C(NC=N2)C
InChI
InChI=1S/C14H17N3O2/c1-9-4-5-11(14(18)19-3)6-12(9)15-7-13-10(2)16-8-17-13/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKey
KUIZBDOPQXVKNA-UHFFFAOYSA-N
Compound name
methyl 4-methyl-3-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.13208 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.139356 160.0
[M+Na]+ 282.121298 167.9
[M-H]- 258.124804 163.4
[M+NH4]+ 277.165903 175.2
[M+K]+ 298.095238 164.0
[M+H-H2O]+ 242.129340 151.6
[M+HCOO]- 304.130281 181.7
[M+CH3COO]- 318.145931 196.6
[M+Na-2H]- 280.106746 162.2
[M]+ 259.13153142 160.9
[M]- 259.13262858 160.9
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.