CID 3067316

81257-90-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

C1CC2=C(C=CC3=C2NC(=C3)C(=O)O)OC1

InChI

InChI=1S/C12H11NO3/c14-12(15)9-6-7-3-4-10-8(11(7)13-9)2-1-5-16-10/h3-4,6,13H,1-2,5H2,(H,14,15)

InChIKey

DJJRKYNKJQAPHU-UHFFFAOYSA-N

Compound name

1,7,8,9-tetrahydropyrano[2,3-g]indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 217.0739 Da
Monoisotopic Mass: 2.3
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]+	218.081176	143.4
[M+Na]+	240.063118	152.2
[M-H]-	216.066624	145.8
[M+NH4]+	235.107723	161.8
[M+K]+	256.037058	148.9
[M+H-H2O]+	200.071160	137.6
[M+HCOO]-	262.072101	160.5
[M+CH3COO]-	276.087751	155.8
[M+Na-2H]-	238.048566	149.9
[M]+	217.07335142	142.6
[M]-	217.07444858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe