CID 75810

Methylimidazoleacetic acid

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CN1C=C(N=C1)CC(=O)O
InChI
InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKey
ZHCKPJGJQOPTLB-UHFFFAOYSA-N
Compound name
2-(1-methylimidazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

98
References

949
Patents

140.05858 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 126.6
[M+Na]+ 163.04780 135.7
[M-H]- 139.05130 126.7
[M+NH4]+ 158.09240 146.8
[M+K]+ 179.02174 134.6
[M+H-H2O]+ 123.05584 120.2
[M+HCOO]- 185.05678 148.4
[M+CH3COO]- 199.07243 170.2
[M+Na-2H]- 161.03325 131.6
[M]+ 140.05803 127.2
[M]- 140.05913 127.2
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