CID 37819073

1000576-51-1

Structural Information

Molecular Formula

C₁₁H₈N₂O₂

SMILES

COC(=O)C1=CC2=C(C=C1)C(=CN2)C#N

InChI

InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-9-8(5-12)6-13-10(9)4-7/h2-4,6,13H,1H3

InChIKey

YBZVEPCMUWGFNW-UHFFFAOYSA-N

Compound name

methyl 3-cyano-1H-indole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 200.05858 Da
Monoisotopic Mass: 2.2
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]+	201.06586	143.6
[M+Na]+	223.04780	155.9
[M+NH4]+	218.09240	147.9
[M+K]+	239.02174	148.5
[M-H]-	199.05130	137.1
[M+Na-2H]-	221.03325	146.5
[M]+	200.05803	142.6
[M]-	200.05913	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe