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]+ 260.13936 160.0
[M+Na]+ 282.12130 167.9
[M-H]- 258.12480 163.4
[M+NH4]+ 277.16590 175.2
[M+K]+ 298.09524 164.0
[M+H-H2O]+ 242.12934 151.6
[M+HCOO]- 304.13028 181.7
[M+CH3COO]- 318.14593 196.6
[M+Na-2H]- 280.10675 162.2
[M]+ 259.13153 160.9
[M]- 259.13263 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.