CID 43153221

3-[(dimethylamino)methyl]furan-2-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C8H11NO3
SMILES
CN(C)CC1=C(OC=C1)C(=O)O
InChI
InChI=1S/C8H11NO3/c1-9(2)5-6-3-4-12-7(6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
InChIKey
LXEPMTZSEVPMHR-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

169.0739 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.08118 134.9
[M+Na]+ 192.06312 142.3
[M-H]- 168.06662 139.6
[M+NH4]+ 187.10772 155.5
[M+K]+ 208.03706 143.5
[M+H-H2O]+ 152.07116 129.4
[M+HCOO]- 214.07210 159.4
[M+CH3COO]- 228.08775 181.3
[M+Na-2H]- 190.04857 139.4
[M]+ 169.07335 137.6
[M]- 169.07445 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

No literature data available for this compound.

Patent stripe

patents stripe