CID 1085174

842967-58-2

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC1=CC(=C(O1)C)C(=O)NCC(=O)O
InChI
InChI=1S/C9H11NO4/c1-5-3-7(6(2)14-5)9(13)10-4-8(11)12/h3H,4H2,1-2H3,(H,10,13)(H,11,12)
InChIKey
NBPIKJMMYBAHGS-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylfuran-3-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

197.0688 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 141.3
[M+Na]+ 220.058018 149.0
[M-H]- 196.061524 144.9
[M+NH4]+ 215.102623 160.3
[M+K]+ 236.031958 149.0
[M+H-H2O]+ 180.066060 136.0
[M+HCOO]- 242.067001 164.4
[M+CH3COO]- 256.082651 183.7
[M+Na-2H]- 218.043466 144.3
[M]+ 197.06825142 143.6
[M]- 197.06934858 143.6
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

No patent data available for this compound.