CID 686825

4-(aminomethyl)-2,5-dimethyl-3-furoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

169.0739 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.081176 134.5
[M+Na]+ 192.063118 143.6
[M-H]- 168.066624 138.0
[M+NH4]+ 187.107723 154.8
[M+K]+ 208.037058 143.0
[M+H-H2O]+ 152.071160 129.7
[M+HCOO]- 214.072101 157.8
[M+CH3COO]- 228.087751 179.7
[M+Na-2H]- 190.048566 137.4
[M]+ 169.07335142 135.8
[M]- 169.07444858 135.8
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