CID 205647

P-toluic acid, imidazol-4-ylmethyl ester, monohydrochloride

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=CC=C(C=C1)C(=O)OCC2=CN=CN2
InChI
InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)12(15)16-7-11-6-13-8-14-11/h2-6,8H,7H2,1H3,(H,13,14)
InChIKey
VPJNGNYBKGGCNC-UHFFFAOYSA-N
Compound name
1H-imidazol-5-ylmethyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 147.2
[M+Na]+ 239.079088 155.0
[M-H]- 215.082594 150.1
[M+NH4]+ 234.123693 163.9
[M+K]+ 255.053028 151.6
[M+H-H2O]+ 199.087130 139.1
[M+HCOO]- 261.088071 168.5
[M+CH3COO]- 275.103721 183.2
[M+Na-2H]- 237.064536 151.4
[M]+ 216.08932142 147.3
[M]- 216.09041858 147.3
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.