CID 99200

Ethyl 5-methyl-4-imidazolecarboxylate

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CCOC(=O)C1=C(NC=N1)C
InChI
InChI=1S/C7H10N2O2/c1-3-11-7(10)6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
InChIKey
VLDUBDZWWNLZCU-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

637
Patents

154.07423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.081506 131.5
[M+Na]+ 177.063448 140.2
[M-H]- 153.066954 131.4
[M+NH4]+ 172.108053 151.2
[M+K]+ 193.037388 138.9
[M+H-H2O]+ 137.071490 124.9
[M+HCOO]- 199.072431 153.0
[M+CH3COO]- 213.088081 172.5
[M+Na-2H]- 175.048896 135.9
[M]+ 154.07368142 132.3
[M]- 154.07477858 132.3
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