CID 21896911

4-methylimidazole-1-carboxylate

Structural Information

Molecular Formula
C5H6N2O2
SMILES
CC1=CN(C=N1)C(=O)O
InChI
InChI=1S/C5H6N2O2/c1-4-2-7(3-6-4)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey
KGWILNOSTAJKHU-UHFFFAOYSA-N
Compound name
4-methylimidazole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

126.04293 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.050206 122.2
[M+Na]+ 149.032148 131.8
[M-H]- 125.035654 122.5
[M+NH4]+ 144.076753 143.0
[M+K]+ 165.006088 131.0
[M+H-H2O]+ 109.040190 116.1
[M+HCOO]- 171.041131 144.4
[M+CH3COO]- 185.056781 166.5
[M+Na-2H]- 147.017596 127.7
[M]+ 126.04238142 122.3
[M]- 126.04347858 122.3
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

patents stripe