CID 47003345

5-(acetamidomethyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C8H9NO4
SMILES
CC(=O)NCC1=CC=C(O1)C(=O)O
InChI
InChI=1S/C8H9NO4/c1-5(10)9-4-6-2-3-7(13-6)8(11)12/h2-3H,4H2,1H3,(H,9,10)(H,11,12)
InChIKey
OECRLHRWMUECDA-UHFFFAOYSA-N
Compound name
5-(acetamidomethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.05316 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 137.2
[M+Na]+ 206.042378 144.4
[M-H]- 182.045884 140.5
[M+NH4]+ 201.086983 156.4
[M+K]+ 222.016318 144.6
[M+H-H2O]+ 166.050420 131.7
[M+HCOO]- 228.051361 160.6
[M+CH3COO]- 242.067011 179.4
[M+Na-2H]- 204.027826 141.3
[M]+ 183.05261142 138.7
[M]- 183.05370858 138.7
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

No patent data available for this compound.