CID 15480636

Tert-butyl 4-formyl-1h-imidazole-1-carboxylate

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC(C)(C)OC(=O)N1C=C(N=C1)C=O
InChI
InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4-6H,1-3H3
InChIKey
SMDTZPHHWJKGMW-UHFFFAOYSA-N
Compound name
tert-butyl 4-formylimidazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

196.0848 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 142.1
[M+Na]+ 219.074018 151.2
[M-H]- 195.077524 143.6
[M+NH4]+ 214.118623 161.0
[M+K]+ 235.047958 150.6
[M+H-H2O]+ 179.082060 135.8
[M+HCOO]- 241.083001 163.3
[M+CH3COO]- 255.098651 181.3
[M+Na-2H]- 217.059466 146.9
[M]+ 196.08425142 145.7
[M]- 196.08534858 145.7
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