CID 806438

5-((dimethylamino)methyl)furan-2-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C8H11NO3
SMILES
CN(C)CC1=CC=C(O1)C(=O)O
InChI
InChI=1S/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
InChIKey
LLPIDIFMBNAYOD-UHFFFAOYSA-N
Compound name
5-[(dimethylamino)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

66
Patents

169.0739 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.081176 134.9
[M+Na]+ 192.063118 142.3
[M-H]- 168.066624 139.6
[M+NH4]+ 187.107723 155.5
[M+K]+ 208.037058 143.5
[M+H-H2O]+ 152.071160 129.4
[M+HCOO]- 214.072101 159.4
[M+CH3COO]- 228.087751 181.3
[M+Na-2H]- 190.048566 139.4
[M]+ 169.07335142 137.6
[M]- 169.07444858 137.6
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