CID 16772805

3-methyl-2-(2-methylfuran-3-amido)benzoic acid

Structural Information

Molecular Formula
C14H13NO4
SMILES
CC1=C(C(=CC=C1)C(=O)O)NC(=O)C2=C(OC=C2)C
InChI
InChI=1S/C14H13NO4/c1-8-4-3-5-11(14(17)18)12(8)15-13(16)10-6-7-19-9(10)2/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKey
DGNIOTMWXFAYIO-UHFFFAOYSA-N
Compound name
3-methyl-2-[(2-methylfuran-3-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08447 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.091746 157.3
[M+Na]+ 282.073688 165.1
[M-H]- 258.077194 164.3
[M+NH4]+ 277.118293 173.6
[M+K]+ 298.047628 163.5
[M+H-H2O]+ 242.081730 150.8
[M+HCOO]- 304.082671 180.3
[M+CH3COO]- 318.098321 195.8
[M+Na-2H]- 280.059136 159.3
[M]+ 259.08392142 159.4
[M]- 259.08501858 159.4
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.