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]+ 198.07608 141.3
[M+Na]+ 220.05802 149.0
[M-H]- 196.06152 144.9
[M+NH4]+ 215.10262 160.3
[M+K]+ 236.03196 149.0
[M+H-H2O]+ 180.06606 136.0
[M+HCOO]- 242.06700 164.4
[M+CH3COO]- 256.08265 183.7
[M+Na-2H]- 218.04347 144.3
[M]+ 197.06825 143.6
[M]- 197.06935 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.