CID 4715275

55970-06-4

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

COC(=O)C1=CC2=C(N1)C=CC3=CC=CC=C32

InChI

InChI=1S/C14H11NO2/c1-17-14(16)13-8-11-10-5-3-2-4-9(10)6-7-12(11)15-13/h2-8,15H,1H3

InChIKey

UGJMOZWQIMQPKM-UHFFFAOYSA-N

Compound name

methyl 3H-benzo[e]indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 225.07898 Da
Monoisotopic Mass: 3.7
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]+	226.08626	147.7
[M+Na]+	248.06820	158.1
[M-H]-	224.07170	151.4
[M+NH4]+	243.11280	168.0
[M+K]+	264.04214	153.3
[M+H-H2O]+	208.07624	141.3
[M+HCOO]-	270.07718	169.3
[M+CH3COO]-	284.09283	161.0
[M+Na-2H]-	246.05365	154.7
[M]+	225.07843	150.0
[M]-	225.07953	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe