CID 11008652

2a,3,4,5-tetrahydro-1-methylbenz(cd)indol-2(1h)-one

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CN1C2=CC=CC3=C2C(C1=O)CCC3

InChI

InChI=1S/C12H13NO/c1-13-10-7-3-5-8-4-2-6-9(11(8)10)12(13)14/h3,5,7,9H,2,4,6H2,1H3

InChIKey

LLWVQXHVPIIHDZ-UHFFFAOYSA-N

Compound name

1-methyl-2a,3,4,5-tetrahydrobenzo[cd]indol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 187.09972 Da
Monoisotopic Mass: 1.9
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]+	188.106996	139.8
[M+Na]+	210.088938	148.6
[M-H]-	186.092444	143.2
[M+NH4]+	205.133543	162.7
[M+K]+	226.062878	144.9
[M+H-H2O]+	170.096980	133.7
[M+HCOO]-	232.097921	158.7
[M+CH3COO]-	246.113571	153.1
[M+Na-2H]-	208.074386	145.1
[M]+	187.09917142	138.9
[M]-	187.10026858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe