CID 3864535

875160-11-5

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CCOC(=O)C1=CC(=C(C=C1)N2C=CN=C2)N
InChI
InChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3
InChIKey
VSJNPASXNPFKBZ-UHFFFAOYSA-N
Compound name
ethyl 3-amino-4-imidazol-1-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 150.8
[M+Na]+ 254.08999 159.1
[M-H]- 230.09349 155.0
[M+NH4]+ 249.13459 167.3
[M+K]+ 270.06393 156.1
[M+H-H2O]+ 214.09803 142.3
[M+HCOO]- 276.09897 174.1
[M+CH3COO]- 290.11462 191.2
[M+Na-2H]- 252.07544 154.2
[M]+ 231.10022 151.5
[M]- 231.10132 151.5
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.