CID 3075978

129498-34-6

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃

SMILES

C1C(=CC2=C(O1)C=CC(=C2)C(=O)O)CN3C=CN=C3

InChI

InChI=1S/C14H12N2O3/c17-14(18)11-1-2-13-12(6-11)5-10(8-19-13)7-16-4-3-15-9-16/h1-6,9H,7-8H2,(H,17,18)

InChIKey

GGCTZXGFWKXKFC-UHFFFAOYSA-N

Compound name

3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 256.08478 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.092056	155.6
[M+Na]+	279.073998	163.8
[M-H]-	255.077504	160.1
[M+NH4]+	274.118603	170.2
[M+K]+	295.047938	160.9
[M+H-H2O]+	239.082040	147.4
[M+HCOO]-	301.082981	173.8
[M+CH3COO]-	315.098631	167.3
[M+Na-2H]-	277.059446	160.5
[M]+	256.08423142	156.3
[M]-	256.08532858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe